Resolution: 1.7→50 Å / Num. obs: 31784 / % possible obs: 99.8 % / Redundancy: 3.5 % / Rmerge(I) obs: 0.082 / Net I/σ(I): 13.9
Reflection shell
Resolution: 1.83→1.91 Å / Redundancy: 2.3 % / Rmerge(I) obs: 0.22 / Mean I/σ(I) obs: 4.3 / % possible all: 65.8
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Processing
Software
Name
Version
Classification
HKL-2000
datareduction
HKL-2000
datascaling
SHELXD
phasing
SHARP
phasing
REFMAC
5.1.24
refinement
Refinement
Method to determine structure: OTHER / Resolution: 1.8→46.62 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.951 / SU B: 2.196 / SU ML: 0.068 / Cross valid method: THROUGHOUT / ESU R: 0.375 / ESU R Free: 0.116 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.181
1038
6.3 %
RANDOM
Rwork
0.125
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-
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obs
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15495
94.4 %
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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 PLUS MASK