Mass: 18.015 Da / Num. of mol.: 252 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
DJT: ORIGINAL CRYSTALLISED COMPOUND WAS (2S,4R)-4-(2-CHLORO- BENZENESULFONYL)-1-[1-(4-FLUORO-PHENYL) ...DJT: ORIGINAL CRYSTALLISED COMPOUND WAS (2S,4R)-4-(2-CHLORO- BENZENESULFONYL)-1-[1-(4-FLUORO-PHENYL)-CYCLOPROPANECARBONYL]- PYRROLIDINE-2-CARBOXYLIC ACID (1-CYANO-CYCLOPROPYL)-AMIDE. THIS REACTS WITH CYS TO FORM THE COMPOUND PRESENT VIA REDUCTION OF THE TRIPLE BOND
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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: 2.13 Å3/Da / Density % sol: 42.4 % / Description: NONE
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.75 Å / Relative weight: 1
Reflection
Resolution: 1.1→50 Å / Num. obs: 84484 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 10.14 % / Biso Wilson estimate: 15.5 Å2 / Rmerge(I) obs: 0.07 / Net I/σ(I): 12.1
Reflection shell
Resolution: 1.1→1.19 Å / Redundancy: 10.15 % / Rmerge(I) obs: 0.77 / Mean I/σ(I) obs: 1.04 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0081
refinement
XDS
datareduction
SADABS
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: IN HOUSE STRUCTURE Resolution: 1.12→42.68 Å / Cor.coef. Fo:Fc: 0.983 / Cor.coef. Fo:Fc free: 0.976 / SU B: 1.591 / SU ML: 0.031 / Cross valid method: THROUGHOUT / ESU R: 0.031 / ESU R Free: 0.032 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ZERO OCCUPANCY HYDROGENS DELETED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.16725
3814
5 %
RANDOM
Rwork
0.14036
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obs
0.14171
72914
95.8 %
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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