Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9282 Å / Relative weight: 1
Reflection
Resolution: 1.96→82.64 Å / Num. obs: 67692 / % possible obs: 99.98 % / Redundancy: 6.9 % / CC1/2: 0.999 / Rmerge(I) obs: 0.052 / Net I/σ(I): 16.95
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
Aimless
datascaling
SHELXD
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.96→82.64 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.964 / SU B: 4.148 / SU ML: 0.108 / Cross valid method: THROUGHOUT / ESU R: 0.116 / ESU R Free: 0.109 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20648
3570
5 %
RANDOM
Rwork
0.18533
-
-
-
obs
0.18649
67692
99.98 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å