Monochromator: Si(111) double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 2.2→50 Å / Num. obs: 21397 / % possible obs: 99.7 % / Observed criterion σ(I): -3 / Redundancy: 10.2 % / Rmerge(I) obs: 0.146 / Net I/σ(I): 8
Reflection shell
Resolution: 2.2→2.24 Å / Redundancy: 10.2 % / Rmerge(I) obs: 0.711 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0071
refinement
SCALEPACK
datascaling
PDB_EXTRACT
3.14
dataextraction
HKL-3000
phasing
Coot
modelbuilding
SBC-Collect
datacollection
Refinement
Method to determine structure: SAD / Resolution: 2.2→34.84 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.93 / SU B: 13.316 / SU ML: 0.147 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.192 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.221
1012
5.1 %
RANDOM
Rwork
0.172
-
-
-
obs
0.174
19886
92.8 %
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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: MASK