Resolution: 2.3→50 Å / Redundancy: 18.7 % / Rmerge(I) obs: 0.08 / Mean I/σ(I) obs: 32 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
HKL-2000
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.3→39.88 Å / Cor.coef. Fo:Fc: 0.914 / Cor.coef. Fo:Fc free: 0.911 / SU B: 4.639 / SU ML: 0.117 / Cross valid method: THROUGHOUT / ESU R: 0.212 / ESU R Free: 0.175 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23456
637
4.9 %
RANDOM
Rwork
0.21896
-
-
-
obs
0.21976
12250
99.85 %
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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: MASK