Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 2.23→100 Å / Num. obs: 41587 / % possible obs: 95.5 % / Redundancy: 3.07 % / CC1/2: 0.998 / Net I/σ(I): 12.7
Reflection shell
Resolution: 2.23→2.31 Å / Redundancy: 1.67 % / Mean I/σ(I) obs: 1.64 / Num. unique obs: 4101 / CC1/2: 0.826 / % possible all: 71.7
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
XDS
datascaling
PHASER
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.23→95.1 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.946 / SU B: 7.749 / SU ML: 0.175 / Cross valid method: THROUGHOUT / ESU R: 0.23 / ESU R Free: 0.195 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22717
2005
5 %
RANDOM
Rwork
0.17754
-
-
-
obs
0.18011
37798
96.12 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å