Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97625 Å / Relative weight: 1
Reflection
Resolution: 2.18→60.71 Å / Num. obs: 43685 / % possible obs: 98.1 % / Redundancy: 3.4 % / CC1/2: 0.998 / Rmerge(I) obs: 0.044 / Net I/av σ(I): 0.921 / Net I/σ(I): 12.6
Reflection shell
Resolution: 2.18→2.24 Å / Redundancy: 3.5 % / Mean I/σ(I) obs: 1.4 / Num. unique obs: 3169 / CC1/2: 0.646 / % possible all: 97.1
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
xia2
datareduction
XSCALE
datascaling
PHASER
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.18→60.71 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.95 / SU B: 9.086 / SU ML: 0.205 / Cross valid method: THROUGHOUT / ESU R: 0.212 / ESU R Free: 0.191 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23988
2164
5 %
RANDOM
Rwork
0.18724
-
-
-
obs
0.18985
41520
97.76 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å