Monochromator: Numerical link type Si(111) double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.36→143.39 Å / Num. obs: 211221 / % possible obs: 98.5 % / Redundancy: 3.7 % / Rmerge(I) obs: 0.066 / Net I/σ(I): 17.2
Reflection shell
Resolution: 2.36→2.4 Å / Redundancy: 3 % / Rmerge(I) obs: 0.291 / Mean I/σ(I) obs: 2.5 / CC1/2: 0.854 / % possible all: 70
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0155
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.36→143.39 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.923 / SU B: 8.375 / SU ML: 0.197 / Cross valid method: THROUGHOUT / ESU R: 0.364 / ESU R Free: 0.247 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23976
10451
4.9 %
RANDOM
Rwork
0.1818
-
-
-
obs
0.18466
200741
99.42 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å