Mass: 18.015 Da / Num. of mol.: 271 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
THE NITRILE (2S,4R)-4-(2-CHLORO-BENZENESULFONYL)-1-[1-(4-IODO-PHENYL -CYCLOPROPANECARBONYL]- ...THE NITRILE (2S,4R)-4-(2-CHLORO-BENZENESULFONYL)-1-[1-(4-IODO-PHENYL -CYCLOPROPANECARBONYL]-PYRROLIDINE-2-CARBOXYLIC ACID (1-CYANO- CYCLOPROPYL)-AMIDE MAKES A COVALENT LINK TO THE ENZYME
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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: 1.96 Å3/Da / Density % sol: 37.5 % / Description: ISOMORPHOUS TO PDB ENTRY 2YJ2
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.7 Å / Relative weight: 1
Reflection
Resolution: 1.3→50 Å / Num. obs: 50228 / % possible obs: 99.8 % / Observed criterion σ(I): -3 / Redundancy: 6.59 % / Biso Wilson estimate: 20.4 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 9.57
Reflection shell
Resolution: 1.3→1.39 Å / Redundancy: 6.8 % / Rmerge(I) obs: 0.78 / Mean I/σ(I) obs: 1.46 / % possible all: 99.8
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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: 1.3→45.78 Å / Cor.coef. Fo:Fc: 0.982 / Cor.coef. Fo:Fc free: 0.972 / SU B: 2.766 / SU ML: 0.048 / Cross valid method: THROUGHOUT / ESU R: 0.053 / ESU R Free: 0.052 / 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.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18159
2417
5 %
RANDOM
Rwork
0.14055
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obs
0.14264
45543
95.46 %
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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