Monochromator: C(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97857 Å / Relative weight: 1
Reflection
Resolution: 2→30 Å / Num. obs: 167225 / % possible obs: 98.1 % / Redundancy: 11.8 % / CC1/2: 0.9 / Rmerge(I) obs: 0.11 / Net I/σ(I): 21.8
Reflection shell
Resolution: 2→2.03 Å / Redundancy: 11.5 % / Rmerge(I) obs: 0.69 / Mean I/σ(I) obs: 3.7 / % possible all: 97
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0155
refinement
HKL-2000
datascaling
PHENIX
phasing
PHENIX
modelbuilding
Refinement
Method to determine structure: SAD / Resolution: 2→30 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.93 / SU B: 9.061 / SU ML: 0.129 / Cross valid method: THROUGHOUT / ESU R: 0.21 / ESU R Free: 0.175 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22393
8289
5.1 %
RANDOM
Rwork
0.17571
-
-
-
obs
0.17815
155567
95.81 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å