Proteins are „3D Jigsaw-Puzzles“

Hydrogen Bonds in BPTI

Hydrogen Bonds in BPTI

Protein continuum electrostatics

X-Ray Crystallography

various protein crystal forms

X-Ray Crystallography

experimental setup

typical diffraction pattern

Electron density from x-ray

One single atom

real space

Fourier space

phase

Electron density from x-ray

One single atom - shifted

real space

Fourier space

phase

Electron density from x-ray

Two atoms

real space

Fourier space

phase

Electron density from x-ray

One “molecule“

real space

Fourier space

phase

Electron density from x-ray

3 x 3 unit cells

real space

Fourier space

phase

Electron density from x-ray

5 x 5 unit cells

real space

Fourier space

phase

Electron density from x-ray

10 x 10 unit cells

real space

Fourier space

phase

X-Ray Crystallography

Levels of resolution

Effect of temperature

BPTI: Molecular Dynamics (300K)

A model of Bacteriorhodopsin

BR photocycle

t [ps]

C13 – C14

C14 – C15

13-14

14-15

NH

H N

Prot.

hν

W. Zinth et. al.

Time-resolved Pump-Probe Spectrum of Sensorhodopsin

W. Zinth et. al.

BR J

J K

hν