Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 2 Å / Relative weight: 1
Reflection
Resolution: 2.9→77.21 Å / Num. obs: 14463 / % possible obs: 99.8 % / Observed criterion σ(F): 2.9 / Redundancy: 12.1 % / Rsym value: 0.07 / Net I/σ(I): 24.9
Reflection shell
Resolution: 2.9→2.98 Å / Rsym value: 1.349
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0131
refinement
xia2
datareduction
xia2
datascaling
PHASER
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.9→77.21 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.925 / SU B: 14.25 / SU ML: 0.251 / Cross valid method: THROUGHOUT / ESU R: 0.429 / ESU R Free: 0.297 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25649
764
5 %
RANDOM
Rwork
0.23
-
-
-
obs
0.23126
14463
99.82 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å