Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.14→50 Å / Num. obs: 73833 / % possible obs: 99.8 % / Observed criterion σ(I): -3 / Redundancy: 6.26 % / Biso Wilson estimate: 17.63 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 13.14
Reflection shell
Resolution: 1.14→1.24 Å / Redundancy: 5.81 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 2.32 / % possible all: 99.6
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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: 1.14→45.79 Å / Cor.coef. Fo:Fc: 0.981 / Cor.coef. Fo:Fc free: 0.969 / SU B: 1.632 / SU ML: 0.033 / Cross valid method: THROUGHOUT / ESU R: 0.036 / ESU R Free: 0.038 / 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
0.18362
3627
5.1 %
RANDOM
Rwork
0.14546
-
-
-
obs
0.14744
67306
95.97 %
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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