Resolution: 1.37→1.39 Å / Redundancy: 3 % / Rmerge(I) obs: 0.179 / Mean I/σ(I) obs: 5.8 / Rsym value: 0.179 / % possible all: 88.9
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Processing
Software
Name
Version
Classification
SHELX
modelbuilding
REFMAC
5.8.0071
refinement
HKL-2000
datareduction
HKL-2000
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.37→50 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.963 / SU B: 1.31 / SU ML: 0.025 / Cross valid method: THROUGHOUT / ESU R: 0.052 / ESU R Free: 0.048 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.14811
4244
3 %
RANDOM
Rwork
0.11792
-
-
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obs
0.1188
138020
94.28 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK