ii

Abstract Booklet

Future Possible Use of Neutron and

Synchrotron Sources by the Austrian

User Community

15th and 16th September 2016

Graz University of Technology

Organized by NESY

hosted by

TU Graz

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Venue:

Graz University of Technology

Chemistry building

HS H "Ulrich Santner"

Kopernikusgasse 24

8010 Graz

Hosted by:

Prof. Dr. Horst Bischof , Vice rector for research TU Graz

Prof. Dr. Frank Uhlig, Dean TCVB, TU Graz

Editorial Team:

Heinz Amenitsch (Organizing committee TU Graz)

Gerhard Krexner (NESY Austria, Universität Wien)

Oskar Paris (MU Leoben)

Layout and production:

Heinz Amenitsch (TU Graz)

Barbara Sartori (TU Graz)

Barbara Seibt (TU Graz)

Cover: Image of the diffraction pattern of the rhombohedral phase of the phospholipid 1,2-Dioleoyl-sn-Glycero

3-Phospho-choline measured at the Austrian SAXS beamline of ELETTRA. (Rappolt, M. et al., Adv. Colloid

Interface Sci. 111, 63–77 (2004).)

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Supported by

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Organizers:

Heinz Amenitsch (Organizing committee TU Graz)

Horst Bischof (Vice Rector TU Graz)

Frank Uhlig (Dean TCVB, TU Graz)

Gerhard Krexner (NESY Austria, Universität Wien)

Oskar Paris (MU Leoben)

Program committee:

Heinz Amenitsch (TU Graz, Elettra)

Klaudia Hradil (TU Wien)

Gerhard Krexner (Universität Wien)

Oskar Paris (Montanuniversität Leoben)

Julian Stangl (Universität Linz)

Advisory board:

Günther Bauer (Johannes Kepler Universität Linz)

Helmut Rauch (TU Wien)

Christoph Kratky (Karl-Franzens-Universität Graz)

Gero Vogl (Universität Wien)

Christian Köberl (Universität Wien)

Kristina Djinovic-Carugo (TU Wien)

Helmut Clemens (Montanuniversität Leoben)

Nicola Hüsing (Paris Lodron Universität Salzburg)

Günther Rupprechter (TU-Wien)

Herwig Peterlik (Universität Wien)

Ernst Bauer (TU Wien)

Silke Bühler-Paschen (TU Wien)

Christina Streli (TU Wien)

Ruth Prassl (Medizinische Universität Graz)

Walter Keller (Karl-Franzens-Universität Graz)

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Welcome address organizers

In 2011 the first Austrian Synchrotron Radiation User Meeting was hosted by the (then) Austrian

Federal Ministry of Science and Research. This event was soon followed by another symposium at the

TU Vienna in 2013 extending also to the Austrian neutron community. Motivated by the success of

these earlier conventions the Neutron and Synchrotron Radiation (NESY) section of the Austrian

Physical Society (OePG) suggested to hold follow-up meetings at regular intervals starting in 2016,

preferably in Graz. The TU Graz (Vice Rector Horst Bischof and Dean TCVB Frank Uhlig) kindly

offered to host such a meeting and to provide also financial support.

The event was smoothly prepared in close cooperation of Program Committee, Advisory Board and

local Organizers. The success comes into view through the abstract booklet of this second Symposium

“Science at European Neutron and Synchrotron Facilities by Austrian Researchers”. The impact and

importance of large scale infrastructure in these fields are clearly recognizable from the large

attendance of the present event gathering over 70 abstracts for oral and poster contributions and

around 100 participants.

The scope of the meeting is primarily devoted to science. Keynote lectures by the scientific directors

of the facilities with formal Austrian association will provide an overview of current and future

possibilities at ESRF, ILL, ELETTRA and CERIC-ERIC. Two more keynote lectures will address the

two most important future sources, represented by delegates of the European X-ray Free Electron

Laser (X-FEL) and of the European Spallation Source (ESS). The remainder of the contributions will

provide a broad overview of Austrian NE&SY research and present activities at large scale

installations but also a perspective on new possibilities becoming available at new facilities within the

next years.

The scientific program will be complemented concisely by relevant information from the Austrian

Academy of Sciences and NESY, as well as from the Austrian representatives at the international

research facilities. An open round-table discussion about user needs and future demands will be held

on the evening of the first day of the symposium.

We are very happy that this symposium could be realized without having to collect a conference fee.

In this respect, we are deeply indebted to the TU Graz for providing all the facilities for free and for

bestowing, in addition, the most substantial financial contribution. We are also very thankful that the

keynote speakers were ready to travel on their own costs, and we wish to thank CERIC-ERIC,

ELETTRA, ESRF, ILL, ESS, and X-FEL explicitly in this context. Further, we thank all the Austrian

scientists for their contributions though it was not easy for some to attend. Finally, we wish to

acknowledge the continuous support from the Austrian Ministry BMWFW, with particular thanks to

MR Dr. Weselka, for his long-standing commitment to backing the NE&SY community.

We are confident that this meeting will effectively contribute to make the research achievements of

the Austrian NE&SY user community more apparent both to the public and within the deciding

bodies in the OeAW and the University Rectorates. We note that the size of the Austrian community

performing research in these fields as well as the number and international visibility of related

publications have steadily and significantly increased over the years. These facts convincingly

demonstrate that the scientific results obtained through participation in international facilities

definitely justify the financial engagement required to this end.

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Finally, it is a particular matter of concern to us to point out that for sustaining a position close to the

forefront of research it will, in the longer term, not suffice to maintain already existing Austrian

memberships in large scale infrastructure. Rather, this goal will additionally necessitate access to new

facilities and projects such as X-FEL, ESS and ELI. Once again, we have organized this event in the

hope to convince the Austrian funding institutions and notably the BMWFW to provide adequate

funding also in the future.

On behalf of the program committee

Heinz Amenitsch (chair of the organizing committee)

Gerhard Krexner (NESY chairperson)

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TABLE OF CONTENT

Program: NESY Workshop 1

Oral presentations 5

KN1 ILL - 50 years of neutrons and new opportunities 5

KN2 Progress in instrumentation and Science 6

T3 High Precision Experiments with Cold and Ultra-Cold Neutrons 7

KN4 European Spallation Source: Status and Opportunities 8

KN5 The Next Step in the Exploitation of Storage-Ring-Based High Energy X-ray Sources 9

T6 “X-ray colors” as 3rd dimension in crystallographic texture measurements of complex

materials 10

T7 NESY for Energy: Neutron and Synchrotron Radiation Characterisation of Nanostructures

for Energy Materials 11

T8 Diffractive optics for slow neutrons 12

KN9 Status and perspectives of Elettra and FERMI@Elettra 13

T10 Surface-Induced Phases of Small Molecules: Crystal Structure Solution from Thin Films 14

T11 Operando studies of working catalysts by synchrotron-based XPS and XAS at atmospheric

pressure: surface science and applied catalysis 15

T12 Structure and mechanism of respiratory complex I, a giant molecular proton pump 16

KN13 The CERIC-ERIC and ELI research Infrastructures 17

T14 X-ray absorption spectroscopy – a versatile tool to study multi-constituent functional

materials 18

T15 X-ray spectrometry with Synchrotron radiation 19

KN16 European XFEL: Unique Possibilities for Multidimensional Research 20

T17 The Nanoscopic Structural Face of Biomembranes 21

T18 Decoding the pathways of high-pressure transformations 22

Poster Presentations 23

Poster Abstracts 27

P1 Crystal structure of the Saccharomyces cerevisiae monoglyceride lipase Yju3p 27

P2 In-situ characterization of airborne nanoparticles with SAXS 28

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P3 Membrane domains properties connections with their lipid composition and ions in the

aqueous phase 29

P4 Towards a pump-probe x-ray scattering setup at the Austrian SAXS beamline 30

P5 In-Situ Crystallization Study of the Drug Carbamazepine and its Precursor by Grazing

Incidence X-ray Diffraction 31

P6 Structure and Mechanism of Legumain: A Multicatalytic Enzyme 32

P7 Error-Disturbance Uncertainty Relations studied in Neutron Optics 33

P8 Structural characterization of thaumatin-like proteins from various species and comparison

with the structurally related plant-food allergens 34

P9 Joint SAXS/SANS Data Analysis of Membranes Exhibiting Lipid Asymmetry 35

P10 The high temperature stability of monoclinic Sr-lawsonite 36

P11 Enhanced phase detection in X-ray powder diffraction 37

P12 Characterisation of advanced intermetallic titanium aluminide alloys by means of diffraction

and scattering techniques 38

P13 Synchrotron radiation as a tool for in situ studies in catalysis 39

P14 Core-shell nanoparticles – insights in their growth and dynamic behavior by small-angle

x-ray scattering 40

P15 Bone structure and mineralization in response to bio-resorbable implants revealed by

synchrotron microbeam techniques 41

P16 X-Ray nanodiffraction pointing out formation limitations of c-AlN in nanolayered thin films 42

P17 Development of a 3D Mixing Device for Small Angle X-Ray Scattering Measurements 43

P18 Magnetic interactions in the Zn-Co-O system: tuning local structure, valence and carrier type

from extremely Co doped ZnO to ZnCo2O4 44

P19 Monitoring of Pentoxifylline Thermal Behavior by Novel Simultaneous Laboratory Small

and Wide X-Ray Scattering (SWAXS) and Differential Scanning Calorimetry (DSC) 45

P20 Observation of neutron Pendellösung interference in holographic nanostructures 46

P21 Towards the Complex Structure of a Gram-positive Type IV Secretion System 47

P22 The Proton Electron Radiation Channel PERC at FRM II 48

P23 Amphiphilic designer peptides and their propensity to interact with membranes of different

complexity 49

P24 Neutron holography to study local atomic arrangements 50

P25 20 years High-Pressure Cell for the SAXS-Beamline at ELETTRA 51

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P26 Particle shape alterations and lipid phase changes of low density lipoprotein induced by

high hydrostatic pressure 52

P27 Current projects at the Atominstitut 53

P28 Deep X-ray Lithography for interdisciplinary research 54

P29 Adsorption-induced deformation of hierarchical porous silica studied by in-situ neutron

and x-ray scattering 55

P30 The Neutron Alphabet at the ILL 56

P31 Application of Synchrotron-Based X-ray Computed Micro Tomography to Porous Media

Flows 57

P32 Regioselective para-Carboxylation of Phenols by a prFMN-Dependent Decarboxylase 58

P33 In-situ monitoring of protein adsorption layer thickness during protein-A chromatography

using SAXS 59

P34 Investigation of deformation induced defects in gamma phase polypropylene 60

35 Pore Shape and Lattice Deformation in Mesoporous Films 61

P36 In-operando SAXS as a novel method to understand ion electrosorption in confined

geometry 62

P37 Investigation of precursor-based formation routes towards metal sulfide nanocrystals by

time-resolved GISAXS and GIWAXS studies 63

P38 Realization of Ramsey-type Gravity Resonance Spectroscopy within qBounce 64

P39 A surface-induced phase of cellulose? 65

P40 Changing the chemoselectivity of an aldo-keto-reductase to a flavin-free ene-reductase 66

P41 The cap makes the difference: Investigation of the cap architecture in monoacylglycerol

lipases 67

P42 Aurone synthase: crystal structures of latent, active and inactive forms provide insights into

activation, inactivation and the catalytic mechanism of plant polyphenol oxidases 68

P43 Tuning the structure of silica mesoporous materials by precursors composition: solvents

effect studied in situ with SAXS 69

P44 Time-resolved X-ray detected ferromagnetic resonance with spatial resolution using

scanning X-ray microscopy 70

P45 Atomic scale diffusion in ordered intermetallics and glasses studied by X-ray photon

correlation spectroscopy 71

P46 Dislocation movement induced by molecular relaxations in isotactic polypropylene 72

P47 Weak Values in Neutron Interferometry 73

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P48 Crystal structure and strain in nanowires from XRD 74

P49 Snapshots of a Quantum Bouncing Ball realized with the qBounce gravity spectrometer 75

P50 Study of atomic motion in rubidium borate glasses 76

P51 Study of strain induced martensitic transformation in a Co-Cr-W alloy 77

P52 Effective interactions in protein-salt solutions approaching liquid-liquid phase separation 78

P53 The three-dimensional crystal structure of the allergenic wheat beta amylase 79

P54 XRD vs. Photo luminescence. A new class of devices to calibrate deformation potentials 80

P55 A cold neutron beam facility for particle physics at the ESS 81

P56 NoMoS: BSM Physics in Neutron Decay 82

Index 83

1

Program: NESY Workshop 15.09. – 16.09.2016

Do 15.9.2016

09:00 09:45 Registration

09:45 09:50 Welcome Address Organizers

Heinz Amenitsch (TU Graz)

09:50 09:55 Welcome Address TU-Graz

Horst Bischof (TU Graz)

09:55 10:00 Welcome Address OEAW Helmut Rauch (TU Wien & OEAW)

10:00 10:05 Welcome Address BM.WFW

Daniel Weselka (BM.WFW)

Time Top Name Chair Helmut Rauch

10:05 10:35 Talk representative ILL Mark Johnson (ILL, France) ILL - 50 years of neutrons and new opportunities

10:35 11:05 Béla Faragό (ILL, France) Progress in Instrumentation and Science

11:05 11:35 Hartmut Abele (TU Wien) High Precision Experiments with Cold and Ultra-Cold Neutrons

11:35 12:15 Talk representative ESS Günther Muhrer (ESS, Sweden) European Spallation Source: Status and Opportunities

12:15 13:25 Lunch

Time Top Time Name Chair Julian Stangl

13:25 14:05 Talk representative ESRF Harald Reichert (ESRF, France) The Next Step in the Exploitation of Storage-Ring-Based High Energy X-ray Sources

14:05 14:25 Helga Lichtenegger (Boku Wien) “X-ray colors” as 3rd dimension in crystallographic texture measurements of complex materials

14:25 14:45 Rainer Lechner (MU Leoben) NESY for Energy: Neutron and Synchrotron Radiation Characterisation of Nanostructures for Energy Materials

14:45 15:05 Martin Fally (Univ Wien) Diffractive optics for slow neutrons

2

15:05 15:50 Break/Poster Session

Time Top Name Chair Klaudia Hradil

15:50 16:30 Talk representative ELETTRA

Alfonso Franciosi (ELETTRA Sincrotrone Trieste, Italy)

Status and perspectives of Elettra and FERMI@Elettra

16:30 16:50 Roland Resel (TU Graz) Surface-Induced Phases of Small Molecules: Crystal Structure Solution from Thin Films

16:50 17:10 Günther Rupprechter (TU Wien) Operando studies of working catalysts by synchrotron-based XPS and XAS at atmospheric pressure: surface science and applied catalysis

17:10 17:30 Leonid Sazanov (IST Austria) Structure and mechanism of respiratory complex I, a giant molecular proton pump

Time Round Table Moderator: Frank Uhlig (TU Graz)

17:20 17:50 Intro Round Table: GroFo Österreich

Helmut Rauch (TU Wien & GroFo-OEAW)

ESRF Oskar Paris (MU Leoben & ESRF-Beirat)

ILL Gerhard Krexner (Univ Wien & NESY & ILL-Beirat)

ELETTRA/CERIC Heinz Amenitsch (TU Graz & ELETTRA)

17:50 19:00 Round Table

Time Poster Session

19:00 20:30 Dinner/Poster Session

20:30 - Get-together

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Fr 16.9.2016

Time Top Name Chair Gerhard Krexner

09:00 09:40 Talk representative CERIC-ERIC

Carlo Rizzuto (CERIC-ERIC) The CERIC-ERIC and ELI research Infrastructures

09:40 10:00 Andreas Ney (Univ Linz) X-ray absorption spectroscopy – a versatile tool to study multi- constituent functional materials

10:00 10:20 Peter Wobrauschek (TU Wien) X-ray spectrometry with Synchrotron radiation

10:25 11:00 Break/Poster Session

Time Top Name Chair Heinz Amenitsch

11:00 11:40 Talk representative XFEL Serguei Molodtsov (European XFEL GmbH, Germany)

European XFEL: Unique Possibilities for Multidimensional Research

11:40 12:00 Georg Pabst (Univ Graz) The Nanoscopic Structural Face of Biomembranes

12:00 12:20 Ronald Miletich (Univ Wien) Decoding the pathways of high-pressure transformations

12:20 12:40 Concluding Remarks

5

Oral presentations

KN1 ILL - 50 years of neutrons and new opportunities

Mark Johnson

ILL, France

Institut Laue Langevin, Grenoble, France

In January 2017 the ILL will celebrate 50 years since the signing of the agreement between France

and Germany to construct the high flux reactor in Grenoble. The reactor went critical in 1971 and, in

1973, the UK joined the project as the third Associate. Subsequently about a dozen countries have

become scientific members creating a truly European facility. The facility was designed for neutron

beam experiments and to offer a user service to scientists. For almost 50 years, the ILL has provided

scientists with the most intense, continuous neutron beams in the world resulting in about 21 000

scientific publications to date.

Sustaining this performance has required regular upgrades of the reactor and the experimental

facilities. Reactor upgrades ensure that it can be operated safely in an ever more stringent context. In

the nineties, the reactor vessel was replaced, the new one being rated for 50 years of operation, each

of 200 days at full power. There is no technical reason why the reactor cannot be operated beyond

2040.

Many instruments and guide systems were upgraded in the Millenium programmes which started in

2000 and will conclude with the commissioning of WASP – the Wide Angle Spin Echo spectrometer

– at the end of this year. Instrument performance can typically improve by an order of magnitude each

decade allowing fundamentally new science to be performed with neutrons in the course of time. With

a view to operating for many years to come, the ILL has recently started phase one of the Endurance

upgrade programme for instrument and infrastructure upgrades (including sample environment and

software) for the period 2016-2018. The ILL is about to call for funds for phase two of Endurance for

the period from 2019 onwards.

The ILL has demonstrated remarkable longevity but the best is still to come!

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KN2 Progress in instrumentation and Science

Béla Faragό

Institut Laue Langevin, Grenoble, France

The wise man said: “you can’t stand still!” The creation of the ILL as the strongest neutron source

created a lot of new science, but quickly “all the easy experiment are already done” became a reality.

New ideas, new materials keep emerging, present day science tackles more and more complex

problems.

The tremendous pressure on beam time request induced a natural motivation in ILL scientists ( and by

the in our users) to improve our instruments incorporating progress in technologies and computing.

This synergy of these two factors led to such improvements (10-50 times better instrument are worth

10-50 ILL reactors !) that funding bodies could not neglect. 50 years after the creation the ILL is still

in full swing, and continues to shape a complete and coherent instrument suite in field where neutrons

are the bests.

In this short time I will try to show some of our progresses, with illustrations of new science it

enabled and some of the ongoing projects with motivation behind.

7

T3 High Precision Experiments with Cold and Ultra-Cold

Neutrons

H. Abele

Atominstitut – TU Wien, Stadionallee 2, 1020 Wien, Austria

Contact email: abele@ati.ac.at.

The European Strategy Forum on Research Infrastructures (ESFRI) pursues various research

approaches in the field of particles and cosmology. In its 2016 roadmap, projects of pan-European

interest as ESFRI Landmarks are listed. The ESFRI report stresses the importance of neutron

instrumentation by targeting that “neutron sources can have a serious impact on strategic areas such as

particle physics, the fundamental quantum properties of the neutron, and cosmology”. With the

project ILL20/20 at Institut Laue-Langevin, ESFRI helps scientists to search for new fundamental

principles, interactions and unknown particles with neutrons.

In this talk, I will present precise symmetry tests of various kinds, which are coming within reach with

ILL20/20 and new neutron sources. We search for possible deviations from the Standard Model (SM)

of particle physics with cold and ultra-cold neutrons. The deviations are expected to be the

phenomenological outcome of more fundamental theories, unifying all forces induced shortly after the

Big Bang. Next, we present a novel direct search strategy with neutrons based on a quantum bouncing

ball in the gravity potential of the earth. The aim is to test the law of gravitation with a quantum

interference technique, providing constraints on dark matter and dark energy.

8

KN4 European Spallation Source: Status and Opportunities

G. Muhrer

European Spallation Source ERIC, Lund, Sweden

In July 2014, the European Spallation Source project entered the construction phase. As of end of

May 2016 the construction project has been 22.6% completed, with the plan on taking first beam at

the end of 2019. Early 2015 the decision was made on the moderator concept, which was followed a

few months later by a decision on the initial suite of 16 instruments. In late spring of 2016, the

accelerator tunnel has been topped off. Key target components, like the target wheel and the

moderator plug will enter the manufacturing phase later this year/early 2017. In the contribution an

update of the ESS project will be presented, as well as opportunities for partners during the

construction phase and future users of the facility.

9

KN5 The Next Step in the Exploitation of Storage-Ring-Based

High Energy X-ray Sources

H. Reichert

European Synchrotron Radiation Facility, 71Avenue des Martyrs

38000 Grenoble, France

The European Synchrotron Radiation Facility is Europe's premier hard X-ray synchrotron radiation

source serving 45 experimental stations for public use. The facility has just finished Phase I of an

ambitious upgrade programme (2009-2015) covering all aspects of the facility: photon production,

experimental facilities for users, user service, and X-ray technology development. The upgrade

benefits all areas of X-ray applications: Imaging, Spectroscopy, and Diffraction. A few examples will

be used to demonstrate first results from the new instruments.

In parallel we have started work for ESRF-EBS project (Phase II of the upgrade programme, 2015-

2022) focusing on the construction of a new storage ring with the goal to reduce the horizontal

emittance by at least a factor of 30 by 2020. The associated linear increase in brilliance and coherence

will enable new applications of X-rays in the study of soft and hard condensed matter [1]. After an

introduction of the main concepts behind the new source, the potential for new science will be

discussed.

[1] The ESRF Upgrade Programme Phase II (“Orange Book”)

http://www.esrf.fr/Apache_files/Upgrade/ESRF-orange-book.pdf

10

T6 “X-ray colors” as 3rd

dimension in crystallographic

texture measurements of complex materials

T.A. Grünewald(1,2)

, H. Rennhofer(1)

, P. Tack(3)

, J. Garrevoet(4)

, D.

Wermeille(5,6)

, P. Thompson(5,6)

, W. Bras(7)

, L. Vincze(3)

,

H.C. Lichtenegger(1)

(1) Institute of Physics and Materials Science, Department of Materials Sciences and Process Engineering,

University of Natural Resources and Life Sciences – BOKU, Vienna (Austria)

(2) Microfocus Beamline, ESRF Grenoble (France)

(3) Department of Analytical Chemistry, Ghent University (Belgium)

(4) Deutsches Electronen Synchrotron, Hamburg (Germany)

(5) XMaS -The UK CRG Beamline, ESRF Grenoble (France)

(6) Department of Physics, University of Liverpool (UK)

(7) Netherlands Organization for Scientific Research (NWO), DUBBLE@ESRF, Grenoble (France)

Many complex micro- and nanocrystalline materials of synthetic or biological origin (e.g.

biomineralized tissues) exhibit strongly preferred crystal orientation (crystallographic

texture). Conventionally, texture determination by x-ray diffraction (XRD) involves a number

of 2D diffraction images combined into 3D information by sample rotation. We have shown

that the photon energies (“x-ray colors”) in a white x-ray beam can be exploited to gain direct

3D crystallographic information in texture measurements. For this purpose we employed an

energy dispersive area detector to perform energy dispersive Laue diffraction (EDLD) on

carbon fiber samples containing different fiber orientations. We demonstrate that this

approach allows direct 3D reconstruction of crystallite texture and the acquisition of “one-

shot” pole figures without sample rotation. Proof of principle was also obtained for

biomineralized tissue. The major potential of this method lies in the direct 3D information

that could allow texture scanning of larger sample with complex sub-structures or following

texture changes in-situ during mineralization processes due to its inherent “one-shot” nature.

Figure 1: Crystallographic texture measurement by EDLD: a sample with locally different crystal orientations

(here displayed as fibers) is raster scanned with a polychromatic beam. The energy dispersive x-ray camera

delivers an energy spectrum in each pixel, which can be regrouped to obtain a stack of diffraction images at

energies. For each beam position on the sample the local 3D scattering pattern can be displayed directly.

[1] T.A. Grünewald, H. Rennhofer, P. Tack, J. Garrevoet, D. Wermeille, P. Thompson, W. Bras, L. Vincze,

H.C. Lichtenegger. Photon energy becomes the 3rd dimension in crystallographic texture analysis,

Angewandte Chemie Int. Ed., 55, DOI: 10.1002/anie.201603784, (2016).

11

T7 NESY for Energy: Neutron and Synchrotron Radiation

Characterisation of Nanostructures for Energy Materials

R.T. Lechner

Institut für Physik, Montanuniversität Leoben, Franz-Josef-Strasse 18, A-8700 Leoben, Austria

Novel material designs for future energy storage and production applications uses nanoparticles or

nanopores to further enhance the device performance.

The brilliant beams of modern synchrotron sources enables in-operando studies on the

behaviour of electrolyte-ions in nanopores of supercapacitors [1] and on the structural

changes of nanocrystals during cycling in Li-ion batteries. In combination with the unique

contrast variation capability of neutrons for water in porous materials [2], as well as advanced

computer simulations techniques, a better understanding of the underlying physical

mechanisms can be achieved.

Fig. 1: (a) Behaviour of electrolyte-ions in carbon nanopores of supercapacitors during electric cycling revealed

by in-operando synchrotron SAXS studies [1]. (b) Crystal phase transitions in chemically uniform PbS/CdS

core/shell nanocrystals revealed by anomalous SAXS and WAXS [3]. (c) In-situ SAXS study of the 3D self-

assembly of colloidal supercrystals using Bi-NCs (see inset TEM) as building blocks [6]

The optical emission of nanocrystals (NCs) used in solar cells can be drastically increased by

stabilising the core with a hard protective shell [3]. We have recently shown that metastable

crystal phases in the shell [4] as well as the NC shape influences significantly the optical

performance of the particle ensemble. This was only achieved by combining different

experimental techniques at several synchrotron sources with advanced data analysis [4, 5].

NCs can be also used as building blocks to form artificial solids with designed properties [3].

The NC’s shape, however, together with the synthesis conditions influence directly the

supercrystal structure of colloidal superlattices and hence its properties. This we have shown,

when we have investigated with in-situ synchrotron SAXS combined with Monte Carlo

simulations the 3D self-assembly of colloidal supercrystals by diffusion of a non-solvent into

a dispersion of faceted, elliptical Bi nanocrystals [6].

[1] C. Prehal, D. Weingarth, E. Perre, R.T. Lechner, et al.,& O. Paris, Energy Environ.Sci. 8, (2015), 1725-

1735

[2] M. Erko, D. Wallacher, A. Hoell, et al., & O. Paris, Phys. Chem. Chem. Phys 14, (2012), 3852-3858

[3] M. V. Kovalenko, L. Manna, A. Cabot, et al., & W. Heiss, ACS Nano 9, (2015), 1012-1057

[4] R.T. Lechner, G. Fritz-Popovski, M- Yarema, et al., & O. Paris, Chem. Mater. 26, (2014), 5914-5922

[5] M. Burian, G. Fritz-Popovski, M. He, et al., & R.T. Lechner, J. Appl. Cryst. 48, (2015), 857-868

[6] M.Burian, C. Karner, at al., & R.T. Lechner, to be submitted

12

T8 Diffractive optics for slow neutrons

M. Fally(1)

, J. Klepp(1)

, Ch. Pruner(2)

, P. Geltenbort(3)

, G. Nagy(4)

, L. Čoga(5)

, M.

Ličen(5)

, I. Drevenšek-Olenik(5),(6)

and Y. Tomita(7)

(1) Faculty of Physics, University of Vienna, Boltzmanngasse 5, A-1090 Wien, Austria

(2) Department Chemistry and Physics of Materials, University of Salzburg, A-5020 Salzburg, Austria

(3) Institut Laue Langevin, 71 avenue des Martyrs - CS 20156 - 38042 Grenoble Cedex 9, France

(4) Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland

(5) Jožef Stefan Institute, Jamova 39, SI 1001 Ljubljana, Slovenia

(6) Faculty of Mathematics and Physics, University of Ljubljana, Jadranska 19, SI 1000 Ljubljana, Slovenia

(7) Department of Engineering Science, University of Electro-Communications,

1-5-1 Chofugaoka, Chofu, Tokyo 182-8585, Japan

In recent years considerable effort has been devoted to design and develop neutron diffractive optical

elements (nDOE) for slow – i. e. cold and very cold – neutrons [1-4]. Progress was obtained by testing

new materials [5], optimizing and functionalizing them [6-7], as well as by improving the neutron-

optical techniques. We will discuss different nDOEs such as 2-port beamsplitters, n-port

beamsplitters, mirrors, polarizing elements and interferometers. A particular emphasis will be laid on

the materials and their properties as well as the techniques that are required to successfully prepare

nDOEs. Among the materials the most prominent are light-sensitive nanoparticle-polymer composites

or colloidal crystals from polymer beads. Another important issue that will be addressed are

diffraction theories and their implications on typical neutron optical experiments performed with very

cold neutrons using nDOEs. A recent example is the observation of Pendellösung interference fringes

occurring simultaneously for the broad incident wavelength spectrum of a very-cold neutron beam in

the periodic potential of holographic nanostructures. Finally, future prospects with respect to

interesting materials for applications as well as to fundamental experiments will be presented.

SEM-images and corresponding neutron diffraction patterns of colloidal crystals from polystyrene spheres

without/with inclusion of maghemite nanoparticles(left/right)

[1] M. Fally, J. Klepp, Y. Tomita, T. Nakamura, C. Pruner, M.A. Ellabban, R.A. Rupp, M. Bichler, I. Drevenšek

Olenik, J. Kohlbrecher, H. Eckerlebe, H. Lemmel, H. Rauch, Phys. Rev. Lett. 105, 2010, 123904

[2] J. Klepp, C. Pruner, Y. Tomita, K. Mitsube, P. Geltenbort, M. Fally, Appl. Phys. Lett. 100, 2012, 214104.

[3] J. Klepp, C. Pruner, Y. Tomita, J. Kohlbrecher, M. Fally, Appl. Phys. Lett. 101, 2012, 154104

[4] J. Klepp, C. Pruner, Y. Tomita, P. Geltenbort, J. Kohlbrecher, M. Fally, Materials 5, 2012, 2788

[5] Y. Tomita, E. Hata, K. Momose, S. Takayama, X. Liu, K. Chikama, J. Klepp, C. Pruner, M. Fally, J. Mod.

Optic 63, 2016, S11.

[6] J. Guo, R. Fujii, T. Ono, J. Klepp, C. Pruner, M. Fally, Y. Tomita, Opt. Lett. 39, 2014, 6743.

[7] R. Fujii, J. Guo, J. Klepp, C. Pruner, M. Fally, Y. Tomita, Opt. Lett. 39, 2014, 3453.

13

KN9 Status and perspectives of Elettra and FERMI@Elettra

A. Franciosi

Elettra-Sincrotrone Trieste S.C.p.A. and Department of Physics,University of Trieste, Trieste, Italy.

Elettra, one of the first third generation synchrotron radiation sources implemented in Europe, was

upgraded with a new full-energy injector and since six years routinely operates in top-up mode both at

2.0 and 2.4 GeV, with increased source stability and availability (over 97% of the scheduled

beamtime). This makes Elettra one of the only two sources that were not originally designed with top-

up in mind and were later successfully upgraded to this most efficient operating mode. The 26

beamlines available at Elettra now include a new x-ray fluorescence beamline (XRF), partially funded

by the International Atomic Energy Agency (IAEA), a new x-ray diffraction beamline (XRD2)

dedicated to protein crystallography and a new x-ray diffraction beamline (XPRESS) devoted to high

pressure studies. One of the beamlines with the highest productivity and in highest demand at Elettra

is the Austrian SAXS facility operated by TU-Graz. We will discuss the possible options for an

upgrade of the Elettra source that will produce a twentyfold increase on brightness above 1 keV and

would allow Elettra to remain competitive over the next decade. FERMI@Elettra, the only seeded

EUV-soft-x-ray free-electron laser (FEL) user facility currently operating worldwide, was

implemented by upgrading the S-band Linac - previously employed for injection into Elettra - to a

maximum energy of 1.8 GeV, adding an X-band module, and implementing APPLE-II insertion

devices as modulators and radiators in a single-stage FEL-1 source, and a two-stages FEL-2 source

currently under commissioning. All undulators were constructed by Kyma, a commercial spin-off

company of Elettra-Sincrotrone Trieste. Both sources afford jitter-free pump-probe capabilities using

two-colors configurations or exploiting the UV seed laser as a pump/probe. Full control of

polarization (from linear through circular) is also available. At the moment FEL-1 provides stable,

reproducible and fully coherent EUV pulses down to a 10 nm wavelength. We will illustrate the

present and projected operation parameters of the FERMI FEL-2 source, which is already producing

10 μJ pulses at a wavelength of 4 nm in the first harmonic. Possible extensions to higher photon

energies in the soft-x-ray range through the use of afterburners or specific radiator configurations will

be discussed.

14

T10 Surface-Induced Phases of Small Molecules: Crystal

Structure Solution from Thin Films

Roland Resel(1)

, Andrew O. F. Jones(1)

, Ingo Salzmann(2)

, Christian Röthel(3)

,

Oliver Werzer(3)

(1) Institute of Solid State Physics, NAWI Graz, Graz University of Technology, Petersgasse 16, 8010 Graz,

Austria

(2) Department of Physics, Humboldt Universität zu Berlin, Brook-Taylor-Straße 6, 12489 Berlin, Germany

(3) Institute of Pharmaceutical Sciences, Department of Pharmaceutical Technology, University of Graz,

Universitätsplatz 1, 8010 Graz, Austria

The presence of a surface during the crystallization process of a molecular material can induce new

polymorphs, as is frequently observed for organic electronic molecules and recently also in

pharmaceuticals [1,2]. One fundamental point of interest in such surface-induced phases is the crystal

structure, in particular the differences in the molecular packing from the bulk crystal structure.

However, surface-induced phases are only present within thin films and up to now there is not an

established procedure to solve crystal structures from thin films. One possibility is the use of grazing

incidence surface x-ray diffraction using synchrotron radiation. Within the talk, the progress in the

field of crystal structure solution from thin films will be introduced but also the difficulties, open

problems and limitations of the method will be discussed. Examples of crystal structure solution from

thin films will be introduced and the differences in the molecular packing between surface-induced

crystal structures and bulk structures will be discussed based on rod-like aromatic molecules,

conjugated molecules with flexible side chains and hydrogen bonded molecules [3-6].

[1] A. O. F. Jones, B. Chattopadhyay, Y. H. Geerts, R. Resel, Substrate-Induced and Thin-Film Phases:

Polymorphism of Organic Materials on Surfaces Advanced Functional Materials, 26, 2233-2255 (2016).

[2] D. Reischl, C. Rothel, P. Christian, E. Roblegg, H. M. A. Ehmann, I. Salzmann, O. Werzer,

Surface-Induced Polymorphism as a Tool for Enhanced Dissolution: The Example of Phenytoin

Crystal Growth & Design, 15, 4687-4693 (2015).

[3] A. Pichler, R. Resel, A. Neuhold, T. Dingemans, G. Schwabegger, M. Moret, C. Simbrunner, I. Salzmann, Crystal structure determination of organic thin-films: the example of 2,2 ': 6 ',2 ''-ternaphthalene

Zeitschrift für Kristallographie 229, 385-393 (2014).

[4] A. O. F. Jones, Y. Geerts, J. Karpinska, A. R. Kennedy, R. Resel, C. Rothel, C. Ruzie, O. Werzer, M.

Sferrazza, Substrate-induced phase of a [1]Benzothieno[3,2-b]benzothiophene derivative and phase

evolution by aging and solvent vapor annealing. ACS Applied Materials & Interfaces, 7, 1868-73 (2015).

[5] C. Lercher, C. Röthel, O. M. Roscioni, Y. H. Geerts, Q. Shen, C. Teichert, R. Fischer, G. Leising,

M.Sferrazza, G. Gbabode, R. Resel Polymorphism of dioctyl-terthiophene within thin films: The role of the

first monolayer Chemical Physics Letters 630, 12–17 (2015).

[6] M. Truger, O. M. Roscioni, C. Röthel, D. Kriegner, C. Simbrunner, R. Ahmed, E. D. Głowacki, J.

Simbrunner, I. Salzmann, A. M. Coclite, A. O. F. Jones, R. Resel Surface-Induced Phase of Tyrian Purple

(6,6′-Dibromoindigo): Thin Film Formation and Stability Crystal Growth Design 16, 3647–3655 (2016).

15

T11 Operando studies of working catalysts by synchrotron-

based XPS and XAS at atmospheric pressure:

surface science and applied catalysis

Günther Rupprechter, Karin Föttinger, Christoph Rameshan

Institute of Materials Chemistry, Technische Universität Wien, 1060 Vienna, Austria

guenther.rupprechter@tuwien.ac.at

Modern studies of catalytic reaction mechanisms are typically performed in the operando mode, i.e.

performing spectroscopy, microscopy and/or diffraction on the functioning (working) catalysts while

catalytic activity/selectivity are simultaneosly recorded. Only the operando approach guarantees

meaningful structure-activity/selectivity correlations because the active catalyst maybe different from

that after synthesis or during ex situ analysis.

Our group has a long tradition on using synchrotron-based operando methods to evaluate catalytic

processes [1-3]: atmospheric pressure X-ray photoelectron spectroscopy (AP-XPS), X-ray absorption

spectroscopy (XAS, NEXAFS, EXAFS) and X-ray diffraction (BESSY (DE), MaxLab (SE), SLS

(CH)). This is complemented by lab-based methods such as infrared (FTIR, PM-IRAS) and

vibrational sum frequency generation spectroscopy (VSFG) that are also performed at pressures up to

1 bar.

Another asset of the group is to examine catalytic surface reactions on heterogeneous catalysts via a

two-fold approach, employing both industrial-grade catalysts as well as surface science based planar

model catalysts. Very recent examples include:

i) methane reforming on Ni-ZrO2 and CuNi-ZrO2 [4,5] as well as on UHV-grown ultrathin ZrO2

layers on Pt3Zr(0001) and Pt(111) [6],

ii) CO oxidation and H2/CO/O2 reaction (PROX) on commercial materials and Co3O4 and CoO thin

films UHV-grown on Ir(100) single crystals [7],

iii) electrochemical water splitting on perovskite-type electrodes under potential control [8].

For all, the operando studies identify the relevant surface processes with the surface science model

studies providing further atomistic insight, such as the effects of layer thickness (nanometer scale), of

surface corrugation (atomic scale), of valence band structure, of surface and bulk oxidation state,

oxygen vacancy formation, adsorbed species, reaction-induced surface segregation or reconstruction,

etc.

[1] G. Rupprechter, Advances in Catalysis, 51 (2007) 133-263.

[2] G. Rupprechter, Textbook on Surface and Interface Science, K. Wandelt (Editor), Wiley-VCH, Weinheim,

2016, 459-527 (ISBN: 978-3-527-41158-0).

[3] K. Föttinger, G. Rupprechter, Accounts of Chemical Research, 47 (2014) 3071−3079.

[4] A. Wolfbeisser, B. Klötzer, L. Mayr, R. Rameshan, D. Zemlyanov, J. Bernardi, K. Föttinger,

G. Rupprechter, Catalysis Science and Technology, 5 (2015) 967-978.

[5] A. Wolfbeisser, O. Sophiphun, J. Bernardi, J. Wittayakun, K. Föttinger, G. Rupprechter, Catalysis Today, in

press. DOI: http://dx.doi.org/10.1016/j.cattod.2016.04.025.

[6] H. Li, J.J. Choi, W. Mayr-Schmölzer, C. Weilach, C. Rameshan, F. Mittendorfer, J. Redinger,

M. Schmid, G. Rupprechter, Journal of Physical Chemistry C, 119 (2015) 2462–2470.

[7] L. Lukashuk; K. Föttinger; E. Kolar; C. Rameshan; D. Teschner; M. Hävecker; A. Knop-Gericke; N. Yigit;

H. Li; E. McDermott; M. Stöger-Pollach; G. Rupprechter, Journal of Catalysis, in press (2016).

[8] A. K. Opitz, A. Nenning, C. Rameshan, R. Rameshan, R. Blume, M. Hävecker, A. Knop-Gericke,

G. Rupprechter, J. Fleig, B. Klötzer, Angew. Chem. Int. Ed., 54 (2015) 2628-2632.

Supported by the Austrian Science Fund (FWF) via SFB-F45 FOXSI, DK+ Solids4Fun, ComCat and DryRef.

http://link.springer.com/search?facet-creator=%22Onsulang+Sophiphun%22http://link.springer.com/search?facet-creator=%22Jatuporn+Wittayakun%22

16

T12 Structure and mechanism of respiratory complex I, a

giant molecular proton pump

Leonid Sazanov

Institute of Science and Technology Austria, Am Campus 1, Klosterneuburg, 3400 Austria

sazanov@ist.ac.at

NADH-ubiquinone oxidoreductase (complex I) is the first and largest enzyme in the respiratory chain

of mitochondria and many bacteria. It couples electron transfer between NADH and ubiquinone to the

translocation of four protons across the membrane. It is a major contributor to the proton flux used for

ATP generation in mitochondria, being one of the key enzymes essential for life as we know it.

Mutations in complex I lead to the most common human genetic disorders. It is an L-shaped assembly

formed by membrane and hydrophilic arms. Mitochondrial complex I consists of 45 subunits of about

1 MDa in total, whilst the prokaryotic enzyme is simpler and generally consists of 14 conserved

“core” subunits. We use the bacterial enzyme as a “minimal” model to understand the mechanism of

complex I. We have determined first atomic structures of complex I, starting with the hydrophilic

domain [1], followed by the membrane domain [2] and, finally, the recent structure of the entire

Thermus thermophilus complex (536 kDa, 16 subunits, 9 Fe-S clusters, 64 TM helices) [3]. Structures

suggest a unique mechanism of coupling between electron transfer in the hydrophilic domain and

proton translocation in the membrane domain, via long-range (up to ~200 Å) conformational changes.

I will discuss our current work, which is aimed at elucidating the molecular details of the coupling

mechanism through determination of structures of the complex in different redox states with various

bound substrates/inhibitors, using both X-ray crystallography and new cryo-EM methods.

[1] L.A. Sazanov, P. Hinchliffe, Structure of the hydrophilic domain of respiratory complex I from Thermus

thermophilus, Science, 311 (2006) 1430-1436.

[2] R.G. Efremov, L.A. Sazanov, Structure of the membrane domain of respiratory complex I, Nature, 476

(2011) 414-420.

[3] R. Baradaran, J.M. Berrisford, G.S. Minhas, L.A. Sazanov, Crystal structure of the entire respiratory

complex I, Nature, 494 (2013) 443-448.

17

KN13 The CERIC-ERIC and ELI research Infrastructures

Carlo Rizzuto

Chair of the General Assembly of CERIC-ERIC

Director General ELI-DC

A presentation of the scope and activities of the Central European Research Infrastructure CERIC-

ERIC, operating in the Analysis and Synthesis in Materials and Biomaterials will be given, as well as

brief reference to the Extreme Light Research Infrastructure now being completed in high power

Lasers in the same part of Europe.

These two infrastructures are dedicated to the scientific service to external users and aim at supporting

the capabilities of European research. A general overview of the developments in this area will also be

given.

18

T14 X-ray absorption spectroscopy – a versatile tool to study

multi-constituent functional materials

Andreas Ney

Institut für Halbleiter- und Festkörperphysik, Johannes Kepler Universität, Altenberger Str. 69, 4040 Linz

X-ray absorption spectroscopy (XAS) has proven to be a powerful, element selective experimental

technique which relies on the full polarization control of synchrotron light. This will be demonstrated

for XAS at the near edge (XANES) which contains information of the valence state of the absorbing

atoms. In addition, the associated x-ray linear dichroism (XLD) contains information on the local

structural properties, which can be used, e. g., to determine in incorporation of dopant atoms in a

given host crystal by combining it with theoretical simulations [1]. Using circular polarized light, the

element specific magnetic properties can be studied using the x-ray magnetic circular dichroism

(XMCD) up to external magnetic fields of up to 17 Tesla, which allows, e. g., quantifying

antiferromagnetic interactions between magnetic dopant atoms [2]. XANES can also be coupled with

other external excitations of the sample, e. g., microwaves to measure the x-ray detected

ferromagnetic resonance (XFMR) [3]. Very recently XFMR has also been combined with the high

spatial resolution of a scanning transmission x-ray microscope (STXM). This combination offers an

unprecedented combination of element selectivity, and high temporal (~15 ps) and spatial (~30 nm)

resolution. Finally, it has recently been demonstrated that XANES in external electric fields can also

provide element selective information about the electrical polarization based on the x-ray variant of

the linear Stark effect [5]. Synchrotron based XAS is thus the “swiss army knife” to investigate a

large variety of multi-constituent functional materials.

[1] A. Ney, K. Ollefs, S. Ye, T. Kammermeier, V. Ney, T. Kaspar, S. Chambers, F. Wilhelm and R. Rogalev,

Phys. Rev. Lett. 100, 157201 (2008)

[2] A. Ney, V. Ney, F. Wilhelm, A. Rogalev, and K. Usadel, Phys. Rev. B 85, 245202 (2012)

[3] K. Ollefs, R. Meckenstock, D. Spoddig, F. M. Römer, Ch. Hassel, Ch. Schöppner, V. Ney, M. Farle, and A.

Ney, J. Appl. Phys. 117, 223906 (2015)

[4] Stefano Bonetti, Roopali Kukreja, Zhao Chen, Detlef Spoddig, Katharina Ollefs, Christian Schöppner, Ralf

Meckenstock, Andreas Ney, Jude Pinto, Richard Houanche, Josef Frisch, Joachim Stöhr, Hermann Dürr, and

Hendrik Ohldag, Rev. Sci. Instrum. 86, 093703 (2015)

[5] V. Ney, F. Wilhelm, K. Ollefs, A. Rogalev, and A. Ney, Phys. Rev. B 93, 035136 (2016)

19

T15 X-ray spectrometry with Synchrotron radiation

Peter Wobrauschek, Mirjam Rauwolf, Anna Turyanskaya, Josef Prost

and Christina Streli

TU Wien, Atominstitut, 1020 Wien, Stadionallee 2

Hard X-ray spectrometry covers mainly energy dispersive XRS (EXRS) as well as X-ray absorption

spectroscopy (XAS). X-ray spectrometry deals with the emission of characteristic photons after

excitation of atoms with hard X-ray photons (E> 2 keV) and is used for qualitative and quantitative X-

ray analysis. Energy dispersive detectors are used to measure simultaneously the radiation

emitted/scattered from the sample. Absorption spectroscopy probes the fine structure of the absorption

edge of an element and is divided into XANES (X-ray absorption near edge structure) and EXAFS

(Extended X-ray absorption fine structure). XANES allows the determination of the chemical

compound, EXAFS allows to determine the nearest neighbors and coordination shells. XAS spectra

can be acquired in absorption or fluorescence mode.

Synchrotron radiation as excitation source in combination with advanced X-ray optics leads to a

development of special XRS techniques as micro-XRS (with resolutions below 100 nm) and total

reflection XRS (TXRF) extending the trace analysis capability in the fg (10-15 g) level. Using two

focusing optics between source and sample as well as sample and detector (confocal XRS) allows 3D

imaging without any reconstruction mechanism, but with limited spatial resolution to about 10 µm.

Combining EXRS with XAS measured in fluorescence mode allows to extend the applicability of

XAS down to the trace element level as well as to spatially resolved information about the oxidation

state.

Fundamentals of SR induced EXRS as well as XAS will be presented and an introduction to the

special techniques will be given. The field of applications is very wide, some examples from medicine

(analysis of trace elements in bone) will be presented as well as applications from environmental

analysis (analysis of airborne particles) and nanotechnology (surface contamination of Si wafer

surfaces, depth profiling and thin film analysis).

20

KN16 European XFEL: Unique Possibilities for

Multidimensional Research

Serguei Molodtsov

European XFEL GmbH, Holzkoppel 4, 22869 Schenefeld

The European X-ray free electron laser (XFEL) is a new international research installation that is

currently under construction in the Hamburg area in Germany. The facility will generate new

knowledge in almost all the technical and scientific disciplines that are shaping our daily life –

including nanotechnology, medicine, pharmaceutics, chemistry, materials science, power engineering

and electronics.

The ultra-high brilliance femtosecond X-ray flashes of coherent radiation will be produced in a 3.4-

kilometre long facility. Most of it will be housed in tunnels deep below ground. In its start-up

configuration, the European XFEL will comprise 3 self-amplified spontaneous emission (SASE) light

sources – undulators operating in energy ranges 3 – 25 keV (SASE 1 and SASE 2) and 0.2 – 3 keV

(SASE 3), respectively. The world-unique feature of this free electron laser is the possibility to

provide per second up to 27.000 ultra-short (10 – 100 fs), ultra-high brilliance flashes that makes this

facility particular suitable for multidimensional research in the range of moderate and hard X-ray

photons.

In this presentation, selected examples of experiments will be given and plans for implementation of

dedicated instrumentation at the European XFEL will be described.

21

T17 The Nanoscopic Structural Face of Biomembranes

Georg Pabst(1,2)

(1) University of Graz, Institute of Molecular Biosciences, Biophysics Division, NAWI Graz, Graz, Austria

(2) BioTechMed-Graz, Graz, Austria.

Biological membranes, such as cellular envelopes, are actively involved in diverse physiological

processes and consequently are in the spotlight of medical/pharmacological applications. A significant

part of our knowledge on biomembrane function originates from biophysical studies on membrane

mimetic systems of reduced complexity. In particular, lipid-only membranes are tractable and

commonly applied systems for an array of biophysical techniques.

Research in our lab is focused on the physical properties of complex lipid mixtures, including domain

formation, asymmetric membranes and their coupling to macromolecular interactions, protein

function and drug activity. This requires structural insight on the sub-nanometer level, which we

achieve by a joint analysis of small-angle x-ray and neutron scattering experiments including various

isotopic labelling schemes to achieve optimum structural contrast. I will highlight recent

achievements from our group and discuss potential near future applications of scattering techniques in

the field.

22

T18 Decoding the pathways of high-pressure transformations

Ronald Miletich(1)

, Thomas Pippinger(1,2)

, Yongjae Lee(3)

, Przemek Dera(4)

and

Robert T. Downs(5)

(1) Institut für Mineralogie und Kristallographie der Universität Wien, Althanstrasse 14, A-1090 Wien, Austria

(2) Fa. STOE & Cie GmbH, Hilpertstrasse 10, D-64295 Darmstadt, Germany

(3) Department of Earth System Sciences, Yonsei University, Seoul 120749, Korea

(4) Hawaii Institute of Geophysics and Technology, University of Hawaii at Manoa, Honolulu, U.S.A.

(5) Department of Geosciences, University of Arizona, Tucson, U.S.A.

Pressure and temperature shape our planets and extraterrestrial bodies and turn everyday liquids and

gases into condensed solids, unexpected molecular compounds or exotic metals. Polymorphism under

non-ambient conditions and associated structural transformations is the the typical response of

crystalline solids under changing P,T conditions. Scientific investigations of materials and their

transformation at static or dynamically changing conditions have produced a wealth of insights into

the chemical and physical properties of condensed matter. A particular challenge for experimental

approaches consists in understanding the transformations that lead to the formation of short-lived or

intermediate metastable phases. These processes are typically characterized by rapid transitions

between long-lived structures often passing through a sequence of several transient intermediates.

Identifying the detailed pathways followed during such transformations is of crucial importance for

understanding and controlling transformation processes. In this presentation we show the current tools

employed to investigate such high-pressure transformations, i.e. the applicability of time-resolved or

time-optimized X-ray diffraction experiments using synchrotron radiation sources. Apart from

demonstrating the tools and the adaption of techniques for measurements, examples of structural

phase transitions under high-pressure conditions will be shown. These examples include transitions in

CaCO3, BaMg(CO3)2 and Be(OH)2.

23

Poster Presentations

Presenter Poster Title

P1 Aschauer Philipp Crystal structure of the Saccharomyces cerevisiae monoglyceride lipase Yju3p

P2 Bauer Paulus In-situ characterization of airborne nanoparticles with SAXS

P3 Belicka Michal Membrane domains properties connections with their lipid composition and ions in the aqueous phase

P4 Burian Max Towards a pump-probe x-ray scattering setup at the Austrian SAXS beamline

P5 Christian Paul In-situ crystallization study of the drug Carbamazepine and its precursor by grazing incidence X-ray diffraction

P6 Dall Elfriede Structure and Mechanism of Legumain: A Multicatalytic Enzyme

P7 Demirel B. Error-Disturbance Uncertainty Relations studied in Neutron Optics

P8 Eder Markus Structural characterization of thaumatin-like proteins from various species and comparison with the structurally related plant-food allergens

P9 Eicher Barbara Joint SAXS/SANS Data Analysis of Membranes Exhibiting Lipid Asymmetry

P10 Ende Martin The high temperature stability of monoclinic Sr-lawsonite

P11 Ende Martin Enhanced phase detection in X-ray powder diffraction

P12 Erdely Petra Characterization of advanced intermetallic titanium aluminide alloys by means of diffraction and scattering techniques

P13 Föttinger Karin Synchrotron radiation as a tool for in situ studies in catalysis

P14 Grünewald Tilman Core-shell nanoparticles – insights in their growth and dynamic behavior by small-angle x-ray scattering

P15 Grünewald Tilman Bone structure and mineralization in response to bio-resorbable implants revealed by synchrotron microbeam techniques

P16 Hahn Rainer X-Ray nanodiffraction pointing out formation limitations of c-AlN in nanolayered thin films

P17 Haider Richard Development of a 3D Mixing Device for Small Angle X-Ray Scattering Measurements

P18 Henne Bastian Magnetic interactions in the Zn-Co-O system: tuning local structure, valence and carrier type from extremely Co doped ZnO to ZnCo2O4

P19 Hodzic Aden Monitoring of Pentoxifylline Thermal Behavior by Novel Simultaneous Laboratory Small and Wide X-Ray Scattering (SWAXS) and Differential Scanning Calorimetry (DSC)

P20 Klepp Jürgen Observation of neutron Pendellösung interference in holographic nanostructures

P21 Kohler Verena Towards the Complex Structure of a Gram-positive Type IV Secretion System

P22 Konrad Gertrud The Proton Electron Radiation Channel PERC at FRM II

P23 Kornmuller Karin Amphiphilic designer peptides and their propensity to interact with membranes of different complexity

24

P24 Krexner Gerhard Neutron holography to study local atomic arrangements

P25 Kriechbaum Manfred 20 years High-Pressure Cell for the SAXS-Beamline at ELETTRA

P26 Leofer Bernhard Particle shape alterations and lipid phase changes of low density lipoprotein induced by high hydrostatic pressure

P27 Mach Wilfried Current projects a t the Atominstitut

P28 Marmiroli Benedetta Deep X-ray Lithography for interdisciplinary research

P29 Morak Roland Adsorption-induced deformation of hierarchical porous silica studied by in-situ neutron and x-ray scattering

P30 Moser Daniel The Neutron Alphabet at the ILL

P31 Ott Holger Application of Synchrotron-Based X-ray Computed Micro Tomography to Porous Media Flows

P32 Pavkov-Keller Tea Regioselective para-Carboxylation of Phenols by aprFMN-Dependent Decarboxylase

P33 Plewka Jacek In-situ monitoring of protein adsorption layer thickness during protein-A chromatography using SAXS

P34 Polt G. Investigation of deformation induced defects in gamma phase polypropylene

P35 Popovski Gerhard Pore Shape and Lattice Deformation in Mesoporous Films

P36 Prehal Christian In-operando SAXS as a novel method to understand ion electrosorption in confined geometry

P37 Rath Thomas Investigation of precursor-based formation routes towards metal sulfide nanocrystals by time-resolved GISAXS and GIWAXS studies

P38 Rechberger Tobias Realization of Ramsey-type Gravity Resonance Spectroscopy within qBounce

P39 Resel Roland A surface-induced phase of cellulose?

P40 Reisenbichler A.M. Changing the chemoselectivity of an aldo-keto-reductase to a flavin-free ene-reductase

P41 Riegler-Berket Lina The cap makes the difference: Investigation of the cap architecture in monoacylglycerol lipases

P42 Rompel Annette Aurone synthase: crystal structures of latent, active and inactive forms provide insights into activation, inactivation and the catalytic mechanism of plant polyphenol oxidases

P43 Sartori Barbara Tuning the structure of silica mesoporous materials by precursors composition: solvents effect studied in situ with SAXS

P44 Schaffers Taddäus Time-resolved X-ray detected ferromagnetic resonance with spatial resolution using scanning X-ray microscopy

P45 Sepiol Bogdan Atomic scale diffusion in ordered intermetallics and glasses studied by X-ray photon correlation spectroscopy

P46 Spieckermann Florian Dislocation movement induced by molecular relaxations in isotactic polypropylene

P47 Sponar Stephan Weak Values in Neutron Interferometry

P48 Stangl Julian Crystal structure and strain in nanowires from XRD

P49 Thalhammer Martin Snapshots of a Quantum Bouncing Ball realized with the qBounce gravity spectrometer

P50 Tietz Christoph Study of atomic motion in rubidium borate glasses

25

P51 Weißensteiner Irmgard Study of strain induced martensitic transformation in a Co-Cr-W alloy

P52 Wolf Marcell Effective interactions in protein-salt solutions approaching liquid-liquid phase separation

P53 Hofer G. The three-dimensional crystal structure of the allergenic wheat beta amylase

P54 Ziss Daniel XRD vs. Photo luminescence. A new class of devices to calibrate deformation potentials

P55 Konrad Gertrud A cold neutron beam facility for particle physics at the ESS

P56 Konrad Gertrud NoMoS: BSM Physics in Neutron Decay

26

27

Poster Abstracts

P1 Crystal structure of the Saccharomyces cerevisiae

monoglyceride lipase Yju3p

Aschauer P.(1),Rengachari S.(1), Lichtenegger J. .(1), Schittmayer M. (2,3), Das

KMP. (1)

, Mayer N. .(1)

, Breinbauer R. (4)

, Birner-Gruenberger R. (2,3)

, Gruber CC.

.(1), Zimmermann R.

.(1), Gruber K. .

(1), Monika O.

(1)

(1) Institute of Molecular Biosciences, University of Graz, Humboldtstraße 50/3, 8010 Graz, Austria

(2) Research Unit Functional Proteomics and Metabolic Pathways, Institute of Pathology, Medical University

of Graz, Stiftingtalstrasse 24, 8010 Graz, Austria

(3) Omics Center Graz, BioTechMed-Graz, Stiftingtalstrasse 24, 8010 Graz, Austria

(4) Institute of Organic Chemistry, Graz University of Technology, Stremayrgasse 9, 8010 Graz, Austria

Monoglyceride lipases (MGLs) are lipases which catalyze the breakdown of monoglycerides (MGs)

resulting in free fatty acids and glycerol molecules. MGLs are predominantly specific towards MGs,

yet are not reported to show any region- or stereo-specificity (1-, 2- or 3-MGs). MGLs are present in

all species and execute different biological functions in different species and tissues. In mammals,

MGLs are actors in energy homeostasis and play a role in lipid signaling by regulating the levels of

the endocannabinoid 2-arachidonoyl-glycerol. In Pathogenic bacteria, including M. tuberculosis,

enzymes involved in degradation of host cell lipid depots may be essential in providing energy and

precursors for cell wall synthesis. Due to these different biological roles, MGLs are interesting

subjects for drug targeting.

Even though biochemical data about monoglyceride lipases are available for several decades the only

experimentally determined 3D structures are those of human MGL (hMGL) and MGL from Bacillus

sp. H-257 (bMGL). Two features are especially remarkable in those structures, namely the similarity

of the overall shape of the cap regions and its conformational flexibility [1]. We focused on Yju3p,

the MGL ortholog from Saccharomyces cerevisiae which was reported to also degrade fatty acid ethyl

esters and was suggested to play a role in non-oxidative ethanol metabolism [2]. In the course of this

study a soluble variant of Yju3p (s-Yju3p) could be crystallized and by measuring these crystals using

high intensity x-ray radiation from a synchrotron source we were able to obtain diffraction data

resolutions sufficient for processing. Regrettably the phase problem for these diffraction data sets

could not be solved via Molecular Replacement, therefore we resorted to heavy metal soaking and

Multiple Wavelength Anomalous Dispersion making a tune-able x-ray source crucial for the success

of this project.

Ultimately, we present crystal structures of s-Yju3p in its free form and in complex with an inhibitor

mimicking the tetrahedral intermediate of a C20:0 MG during hydrolysis. s-Yju3p harbors a cap

region similar to those of hMGL and bMGL. Interestingly, the structure of the inhibitor complex

revealed differences in the mode of substrate binding in s-Yju3p compared to the other two MGLs.

Analysis of the MG hydrolase activity of s-Yju3p unveiled differences in substrate preferences with

respect to the saturation state of the MG substrate [3].

[1] Rengacari S and Aschauer P et al, Conformational Plasticity and Ligand Binding of Bacterial

Monoacylglycerol, J Biol Chem (2013), 288 (43): 31090-31104

[2] Heier C, et al, Monoacylglycerol Lipases Act as Evolutionarily Conserved Regulators of Non-oxidative

Ethanol Metabolism, J Biol Chem (2016), 291(22):11865-11875

[3] Aschauer P et al, Crystal structure of the Saccharomyces cerevisiae monoglyceride lipase Yju3p, BBA -

Molecular and Cell Biology of Lipids (2016), 10.1016/j.bbalip.2016.02.005

28

P2 In-situ characterization of airborne nanoparticles with

SAXS

Paulus S. Bauer(1)

, Heinz Amenitsch(2)

and Paul M. Winkler(1)

(1) Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Wien, Austria

(2) Institute of Inorganic Chemistry, Graz University of Technology, Stremayrg. 9/IV, 8010 Graz, Austria

Here we report first experiments on airborne nanoparticle characterization by SAXS at concentrations

of about 106 cm-3. The experiments were conducted at the Austrian SAXS beamline at the Elettra

synchrotron in July 2015. To provide a representative environment for aerosols a flow tube was

operated at ambient pressure and room temperature conditions. The experimental setup has been

amended and optimized from previous measurement campaigns [1]. We analyzed high molecular

weight tungsten oxide particles exhibiting a high scattering contrast compared to the air background.

For direct comparison of the SAXS data to conventional aerosol measurements a Differential Mobility

Particle Sizer (DMPS) and a Condensation Particle Counter (CPC) were run in parallel. Figure 1

illustrates SAXS scattering curves for aerosol and particle free background conditions, respectively.

The size information obtained from the corresponding fits agrees reasonably well with the size

distribution measured by DMPS. These results show that SAXS can be used to obtain in-situ size

information of nanoparticles at close-to-ambient concentrations [2].

Figure 1. Scattering curves averaged and background subtracted. The black background curve oscillates around

zero, after the average background is subtracted. The smooth curves are fits with a Schultz distribution for

polydispers spherical particles to determine the mean particle radius and the relative distribution width

[1] P. S. Bauer, H. Amenitsch, P. M. Winkler, SAXS Annual Report 2014.

[2] P. S. Bauer, H. Amenitsch, P. M. Winkler. manuscript in preparation (2016).

29

P3 Membrane domains properties connections with their

lipid composition and ions in the aqueous phase

Michal Belicka(1,2)

, Santosh Prasad Gupta(1,2)

, Bing Sui-Lu(3)

, Rudolf

Podgornik(3,4)

and Georg Pabst(1,2)

(1) Biophysics Division, Institute of Molecular Biosciences, NAWI, University of Graz, Graz, Austria,

(2) BioTechMed-Graz, A-8010 Graz, Austria,

(3) Department of Theoretical Physics, Jozef Stefan Institute, SI-1000 Ljubljana, Slovenia

(4) Department of Physics, Faculty of Mathematics and Physics, University of Ljubljana, SI-1000 Ljubljana,

Slovenia.

Plasma membranes form natural semipermeable barriers in living cells defining inter- and

intracellular compartments. One of their specific features is the lateral inhomogeneity of their lipid

bilayers manifested by the presence of liquid-like disordered (LD) and ordered lipid domains (LO),

called also “rafts”. Similar behavior can be mimicked by ternary lipid model mixtures. In the present

work we simulated raft-like phase separation with the mixture of dioleoylphosphocholine (DOPC),

palmitoyloleoylphosphocholine (POPC), distearoylphosphocholine (DSPC) and cholesterol (Chol),

which is known to exhibit co-existing LD/LO domains. It is already known that replacement POPC

for DOPC in DOPC/DSPC/Chol mixture tunes the size of LD/LO domains from macroscopically

large those to LD/LO domains with typical size of nanometers. In the present work we focused on the

lipid bilayer structural changes caused by the above mentioned exchange. In addition, we considered

the bilayer structure changes in macroscopic LD/LO domains originated from the interactions of

monovalent ions (Cl-, Br-, I-) with LD/LO domains. Here we hydrated lipid films with aqueous

solutions of NaCl, NaBr and NaI with concentrations ranging between 5 and 400 mM. All

investigated monovalent ions followed previously published tendencies in the d-spacing concentration

dependencies. On the other side NaI displays significantly different behaviors in other observed

parameters than NaCl and NaBr, primarily in the central part of the concentration range, where the

bilayers correlation structure is almost completely destroyed.

30

P4 Towards a pump-probe x-ray scattering setup at the

Austrian SAXS beamline

Max Burian(1)

, Benedetta Marmiroli(1)

and Heinz Amenitsch(1)

(1) Institute of Inorganic Chemistry, Graz University of Technology, Stremayergasse 9/V, 8010 Graz, Austria

Through the advent of free electron lasers as well as ultrafast lab-based laser systems, highly time

resolved methods have risen to be essential tools to study the interaction between light and condensed

matter. [1] However, both of the named techniques lack the ability to directly track structural changes

on the atomic scale, immediately after irradiation. The pulsed nature of synchrotron light, on the other

hand, opens up a window at exactly these time- and length-scales: filming sub-nanometer structural

changes of liquid- and solid-state systems with picosecond time resolution.[2]

We are implementing such an optical-pump hard-x-ray-probe setup at the Austrian SAXS beamline at

the Elettra. A custom radio-frequency circuit that is in phase with the storage-ring-cavity synchronizes

all necessary devices and delivers the gating pulses required for x-ray bunch discrimination at the

detector. Further, a femtosecond laser will be installed to deliver high-power pulses in the VIS-IR

range to initiate light-induced phenomena in liquid and solid samples. We will present the detailed

setup with its specifications and provide an overview of the current challenges we are facing.

[1] B. W. J. McNeil, N. R. Thompson, Nature Photonics 4, 2010, 814-821.

[2] K. Jeongho, K. H. Kyung, … H. Ihee, Chemmical Communications 52, 3734-3749.

31

P5 In-Situ Crystallization Study of the Drug Carbamazepine

and its Precursor by Grazing Incidence X-ray Diffraction

Paul Christian(1)

, Christian Röthel(2)

, Roland Resel(1)

and Oliver Werzer(2)

(1) Institute of Solid State Physics, Graz University of Technology, 8010 Graz, Austria

(2) Institute of Pharmaceutical Sciences, Department of Pharmaceutical Technology, University of Graz, 8010

Graz, Austria

Amorphous films of the anticonvulsant drug carbamazepine are easily accessible by various methods

while the crystallization into specific polymorphs represents a challenging and time-consuming task.

In this work, the crystallization of drop cast carbamazepine at silica surfaces is investigated by atomic

force microscopy and both in-situ and ex-situ grazing incidence X-ray diffraction (GIXD).[1] The

pristine films grow with low crystallization rates into a triclinic polymorph, exhibiting poor

orientational order within films. However, if iminostilbene, a chemical precursor of carbamazepine, is

added to the solution, enhanced crystallization rates result. The individual components crystallize

phase-separated upon solvent evaporation without the formation of co-crystals. Iminostilbene reduces

the timescale of carbamazepine crystallization from several hours to minutes. Besides the change in

crystallization dynamics, iminostilbene induces order to the carbamazepine crystallites, evident as a

110 texture. In-situ diffraction data of intermixed solutions demonstrate that iminostilbene

crystallization occurs first (see Figure 1). The iminostilbene crystals then act as templates for

carbamazepine growth, whereby fully epitaxial growth is suggested from the data. The findings

motivate such an approach for other systems, as this solution processed, intrinsic epitaxial behavior

might be employed in up-scaled manufacturing processes.

Figure 1. Crystallization of a solution-cast carbamazepine/iminostilbene mixture as followed by in-situ grazing

incidence X-ray diffraction. Selected detector images (left) and the evolution of the diffracted signal with time

(right) are shown. The data show on-sets and crystallization dynamics of the two individual compounds.

[1] P. Christian, C. Röthel, M. Tazreiter, A. Zimmer, I. Salzmann, R. Resel, O. Werzer, Cryst. Growth Des.

16(5), 2016, 2771–2778.

32

P6 Structure and Mechanism of Legumain: A Multicatalytic

Enzyme

Elfriede Dall(1)

, Julia C. Fegg(1)

, Florian B. Zauner(1)

, Peter Briza(1)

, Hans

Brandstetter(1)

(1) Department of Molecular Biology, University of Salzburg, Billrothstraße 11, A5020 Salzburg, Austria.

Peptide ligases expand the repertoire of genetically encoded protein architectures by synthesizing new

peptide bonds, energetically driven by ATP or NTPs. Here, we report the discovery of a genuine

ligase activity in human legumain (AEP) with important roles in immunity and tumor progression that

were believed to be due to its established cysteine protease activity. Defying dogma, the ligase

reaction is independent from the catalytic cysteine but exploits an endogenous energy reservoir that

results from the conversion of a conserved aspartate to a metastable aspartimide [1]. Legumain’s dual

protease-ligase activities are pH- and thus localization controlled, dominating at acidic and neutral

pH, respectively. Their relevance includes reversible on-off switching of cystatin inhibitors, enzyme

(in)activation, and may affect the generation of 3d MHC epitopes. The aspartate-aspartimide

(succinimide) pair represents a new paradigm of coupling endergonic reactions in ATP-scarce

environments.

[1] E. Dall, J.C. Fegg, P. Briza, H. Brandstetter, Structure and mechanism of an aspartimide-dependent peptide

ligase in human legumain, Angew Chem Int Ed Engl 54 (2015) 2917-2921.

33

P7 Error-Disturbance Uncertainty Relations studied in

Neutron Optics

B. Demirel(1)

, S. Sponar(1)

, and Yuji Hasegawa(1)

(1) Atominstitut – TU Wien, Stadionallee 2, 1020 Vienna, Austria

It is an ineluctable feature of quantum mechanics that simultaneous measurements of certain pairs of

observables are impossible. This is reflected in the famous Heisenberg uncertainty principle,

published in 1927 [1], which is without any doubt one of the cornerstones of quantum physics. In its

original formulation, illustrated by Heisenberg`s famous gamma-ray microscope gedankenexperiment

(which is solely based on the Compton effect), it gives a rather heuristic estimate for the product of

the inaccuracy (error) of a position measurement and the disturbance induced on the particles

momentum. Shortly after, the uncertainty relation was reformulated in terms of standard deviations of

position and momentum, focusing only on the limitation of preparing a quantum system without

taking the accuracy of the measurement device into account [2]. Robertson generalized this relation

between standard deviations to arbitrary pairs of observables A and B [3]. The corresponding

generalized form of Heisenberg’s original error-disturbance uncertainty relation for arbitrary

observables however has been proven to be formally incorrect. A correct formulation of the error-

disturbance uncertainty relation (EDUR), including the unavoidable recoil of the measuring apparatus,

was given by M. Ozawa in 2003 [4]. The poster gives an overview of our neutron optical approaches

towards investigations of errordisturbance uncertainty relations via a successive measurement of

incompatible neutron spin observables, applying a polarimetric setup [5]. Though universally valid

Ozawa’s relations is not optimal. Recently, Branciard has derived a tight EDUR, describing the

optimal trade-off relation between error and disturbance, which is demonstrated in our experimental

results [6]. In addition, an information-theoretical or entropic approach of a tight noise-disturbance

uncertainty relation, including our neutron-optical experimental realization [7], is presented.

[1] W. Heisenberg, Z. Phys. 43, 1927, 172.

[2] E. H. Kennard, Z. Phys. A 44, 1927, 326.

[3] H. P. Robertson, Phys. Rev. 34, 1929, 163.

[4] M. Ozawa, Phys. Rev. A 67, 2003, 042105.

[5] J. Erhart, S. Sponar, G. Sulyok, G. Badurek, M. Ozawa, and Y. Hasegawa, Nat. Phys. 8, 2012, 185.

[6] S. Sponar, G. Sulyok, J. Erhart, and Y. Hasegawa, Advances in High Energy Physics 2014, 2014, 735398.

[7] G. Sulyok, S. Sponar, B. Demirel, F. Buscemi, M.J.W Hall, M. Ozawa and Y. Hasegawa, Phys. Rev. Lett.

115, 2015, 030401.

34

P8 Structural characterization of thaumatin-like proteins

from various species and comparison with the

structurally related plant-food allergens

M. Eder (1)

, J. Wortmann (1)

and W. Keller (1)

(1) Institute of Molecular Biosciences, University of Graz, Humboldtstraße 50, 8010 Graz, Austria

Thaumatin-like proteins (TLPs) exist in many plants, fungi, animals and bacteria and play important

roles in host defense, developmental processes and stress response. A lot is known about their

function in plants but only little about their tasks in other organisms. In general, TLPs seem to

participate in binding or degradation of β 1-3 glucans. TLPs consist of 200 to 250 amino acid residues

including up to 16 conserved cysteine residues. The TLP fold is composed of three domains. Domain

1 is a highly conserved β-sandwich, which is the core structure of the TLP molecule, followed by a

less conserved α-helical part (domain 2) and a small β-sheet (domain 3).

We are working on thaumatin-like proteins from so far neglected organisms such as Sgre1 from

Schistocerca gregaria (desert locust) and Arif from the bacterium Amycolatopsis rifamycinica. Our

aim was the expression of properly folded proteins and their structural characterization. To date the

vast majority of structurally characterized TLPs are plant food allergens. In this project we want to

elucidate the putative role of TLPs from organisms other than plants as allergens or aero-allergens. In

addition we investigate putative allergenic TLPs from mite (Tyrophagus putrescentiae), fungi

(Puccinia graminis) and TLPs from cedar pollen (Juniperus ashei, Cryptomeria japonica) which are

already characterized as allergens.

Since TLPs contain several disulfide bonds, expression is not trivial and therefore His-tagged TLPs

were expressed in E. coli ΔtrxB, Δgor. The recombinant TLPs were purified by IMAC

chromatography, followed by size exclusion chromatography, subsequent characterization by CD

spectroscopy and finally by crystallography.

For Sgre1 and Arif size exclusion chromatography verified the monomeric state of the proteins. CD

spectroscopy confirmed the mainly β-sheet structure and the proper folding of them. Crystallization

enabled us to get an insight into the structures of an insect and a bacterial TLP for the first time. Both

structures were solved at a resolution of 1.9 Å and showed that Sgre1 is quite similar to known plant

TLP structures, whereas Arif differs especially within domain 2. Work on the other TLPs is still in

progress. By now, no properly folded protein was obtained from these TLPs and refolding resulted in

soluble but mainly unfolded protein. Ongoing experiments focus on the expression of these proteins in

Pichia pastoris.

The recombinant TLPs will allow us to investigate their role as allergens as well as possible cross-

reactivities and their role as putative allergens.

35

P9 Joint SAXS/SANS Data Analysis of Membranes

Exhibiting Lipid Asymmetry

Barbara Eicher (1,2)

, Drew Marquardt (1,2)

, Frederick A. Heberle (3)

, Milka

Doktorova (4)

, John Katsaras(3)

and Georg Pabst(1,2)

(1) University of Graz, Institute of Molecular Biosciences, Biophysics Division, NAWI Graz, Graz, Austria.

(2) BioTechMed-Graz, Graz, Austria.

(3) Biology and Soft Matter Division, Joint Institute for Neutron Sciences, and Biosciences Division, Oak Ridge

National Laboratory, Oak Ridge, Tennessee 37831, USA.

(4) Department of Physiology and Biophysics, Weill Cornell Medical College and the Tri-Institutional Training

Program in Computational Biology and Medicine, New York, NY, USA.

Mammalian plasma membranes consist of an asymmetric lipid distribution along the two leaflets, in

other word the inner leaflet is compositional different from the outer. The asymmetry of the bilayer is

expected to affect various membrane properties, such as membrane potential, permeability, surface

charge, and stability. Bilayer asymmetry is also hypothesized to affect structural properties of the

membrane, like bilayer thickness and thickness of the single leaflets for example. However, due to the

difficulty of preparing asymmetric vesicles the majority of model membrane studies have been

performed on symmetric bilayers, where inner and outer membrane leaflets are identical in

composition. Of recent, we developed new protocols for the construction and characterization of

asymmetric vesicles amiable for scattering and NMR experiments with a well-defined inner and outer

leaflet composition. Quantification of bilayer composition and degree of asymmetry enables the

determination of transverse structural parameters, such as, area per lipid and the bilayer thicknesses of

the various phases in each leaflet. We are able to determine these structural parameters through a joint

analysis of small angle neutron scattering (SANS) data exploiting D/H contrast variation and small

angle X-ray scattering (SAXS). Here we report on the first probe-free analysis yielding insights into a

transbilayer coupling mechanisms. First results have shown a decrease in lipid packing density at

room temperature of the DPPC-rich phase (outer leaflet) compared to typical gel phase packing,

indicating a disordering effect from coupling to the fluid inner leaflet. Further, our analysis of fluid

DPPC/POPC asymmetric vesicles revealed that inner and outer membrane layers are not coupled to

each other.

This work is supported by the Austrian Science Fund FWF, Project No.P27083-B20 (to

G.P.).

36

P10 The high temperature stability of monoclinic Sr-lawsonite

Ende Martin(1)

(1) University of Vienna, Department of Mineralogy and Crystallography, Althanstraße 14, A-1090 Vienna

After the breakdown of amphibole and even talc, the main hydrous phase that can hold higher

amounts of hydrogen in the subduction zones of the Earth at higher P and T is considered lawsonite

e.g. [1]. After the investigation of the structure and p/T behavior of lawsonite in several publications,

previously, the RT-structures of itoigawaite (Sr-lawsonite) and Pb-la