Resolution: 2.1→40 Å / Num. obs: 25179 / % possible obs: 98 % / Observed criterion σ(I): 0 / Redundancy: 7.4 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 15.4
Reflection shell
Resolution: 2.1→2.21 Å / Redundancy: 7.3 % / Rmerge(I) obs: 0.7 / Mean I/σ(I) obs: 2 / % possible all: 97.6
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
MOSFLM
datareduction
SCALA
datascaling
SHELX
PHASERRESOLVEARPWARP
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.1→15 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.905 / SU B: 13.538 / SU ML: 0.184 / Cross valid method: THROUGHOUT / ESU R: 0.292 / ESU R Free: 0.243 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.28773
1283
5.1 %
RANDOM
Rwork
0.21334
-
-
-
obs
0.21716
23797
97.8 %
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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