Mass: 18.015 Da / Num. of mol.: 232 / 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: 2.06 Å3/Da / Density % sol: 40.4 % / Description: ISOMORPHOUS TO PDB ENTRY 2YJ2
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.35→50 Å / Num. obs: 43529 / % possible obs: 96.3 % / Observed criterion σ(I): -3 / Redundancy: 6.44 % / Biso Wilson estimate: 20.4 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 12.36
Reflection shell
Resolution: 1.35→1.44 Å / Redundancy: 6.16 % / Rmerge(I) obs: 0.72 / Mean I/σ(I) obs: 1.5 / % possible all: 93.5
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0112
refinement
XDS
datareduction
SADABS
datascaling
REFMAC
phasing
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 1.35→39.43 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.96 / SU B: 3.081 / SU ML: 0.052 / Cross valid method: THROUGHOUT / ESU R: 0.065 / ESU R Free: 0.064 / 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
0.20091
2097
5.1 %
RANDOM
Rwork
0.15033
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obs
0.15285
39386
91.98 %
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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