Mass: 18.015 Da / Num. of mol.: 231 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
THE NITRILE (2S,4R)-4-(2-CHLORO-BENZENESULFONYL)-1-[1- (4-TRIFLUOROMETHYL-PHENYL)- ...THE NITRILE (2S,4R)-4-(2-CHLORO-BENZENESULFONYL)-1-[1- (4-TRIFLUOROMETHYL-PHENYL)-CYCLOPROPANECARBONYL]-PYRROLIDINE-2- CARBOXYLIC ACID (1-CYANO-CYCLOPROPYL)-AMIDE MAKES A COVALENT BOND TO THE ACTIVE SITE CYS25
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 1.75 Å3/Da / Density % sol: 29.6 % / Description: CRYSTAL MAY HAVE DRIED DOWN DURING HANDLING
Crystal grow
pH: 6.5 / Details: 0.1 M BIS-TRIS PH 6.5, 0.2 M NACL, 25% PEG 3350
Resolution: 1.4→46.37 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.955 / SU B: 4.041 / SU ML: 0.067 / Cross valid method: THROUGHOUT / ESU R: 0.095 / ESU R Free: 0.083 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS GENERATED IN REFMAC, THOSE WITH ZERO OCCUPANCY REMOVED. U VALUES REFINED INDIVIDUALLY COVALENT NITRILE BINDING TO CYS25 SG HAS ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS GENERATED IN REFMAC, THOSE WITH ZERO OCCUPANCY REMOVED. U VALUES REFINED INDIVIDUALLY COVALENT NITRILE BINDING TO CYS25 SG HAS TARGET BOND LENGTHS C-S 1.75, C-N 1.3 AND PLANAR GEOMETRY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21779
1604
5 %
RANDOM
Rwork
0.15887
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obs
0.16181
30210
90.89 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK