supporting information: aromatic thioglycoside inhibitors against … · 2013. 8. 30. · 1...
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Supporting information:
Aromatic Thioglycoside Inhibitors Against the Virulence Factor LecA fromPseudomonas aeruginosa
Jacques Rodrigue,† Géraldine Ganne,§ Bertrand Blanchard,§ Catherine Saucier,† DenisGiguère,† Tze Chieh Shiao,† Annabelle Varrot ,§ Anne Imberty,*,§ and René Roy*,†
† PharmaQAM - Department of Chemistry, Université du Québec à Montréal, P.O. Box 8888,Succ. Centre-ville, Montréal, Québec, Canada H3C 3P8.§Centre de Recherche sur les Macromolécules Végétales (CERMAV-CNRS affiliated withUnversité de Grenoble et ICMG),, BP 53, 38041, Grenoble cedex 09, France.
Table of content
X-Ray data of compound 11……………………………………………………………...…S2
HPLC-MS data for compound 11.......................................................................................S3-S5
1H-, 13C-, and 19F-NMR for compounds...........................................................................S6-S39
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Table . Data collection and refinement statistics. Numbers between parentheses refer tothe outer shell.
LecA-11
Beamline
(wavelength, Å)
BM14/0.976
Spacegroup P3221
Cell dimensions a,b,c
(Å)
α, β, γ (deg.)
54.33 54.33 3
90.50 90.0 90.0 120.0
Resolution (Å) 40.00-2.15 (2.27-2.15)
Measured/ Unique
reflections
132611/37963
Average multiplicity 3.5 (3.5)
Rmerge 0.045 (0.386)
Completeness (%) 99.5 (99.9)
Mean I / σI 14.4 (2.3)
Wilson B 40.0
Rcryst/ Rfree 21.4/25.9
Rmsd bonds, Å 0.014
Rmsd angles,° 1.66
Rmsd chiral, Å3 0.102
Protein atoms /perchain
Bfac Å2
907/901/901/901
40.4/44.4/50.2/44.3
Water molecules
Bfac, Å2
235
43.7
Ligand atoms
Bfac, Å2
22/22/22/22
42.4/55.7/63.5/48.3
Calcium atoms
Bfac, Å2
1/1/1/1
39.0/51.0/64.6/47.5
PDB code 4A6S
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-200-190-180-170-160-150-140-130-120-110-100-90-80-70-60-50-40-30f1 (ppm)
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-20-100102030405060708090100110120130140150160170180190200210220f1 (ppm)
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0102030405060708090100110120130140150160170180190200f1 (ppm)
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0102030405060708090100110120130140150160170180190200f1 (ppm)
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0102030405060708090100110120130140150160170180190200f1 (ppm)
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-190-180-170-160-150-140-130-120-110-100-90-80-70-60-50-40-30-20f1 (ppm)
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