Resolution: 2.4→45 Å / Num. obs: 249821 / % possible obs: 96.4 % / Observed criterion σ(I): 1.9 / Redundancy: 1.4 % / Biso Wilson estimate: 63.4 Å2 / Rmerge(I) obs: 0.13 / Net I/σ(I): 9.2
Reflection shell
Resolution: 2.4→2.5 Å / Rmerge(I) obs: 0.61 / Mean I/σ(I) obs: 1.9 / % possible all: 96.6
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
XDS
datareduction
XSCALE
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: MAD Starting model: NONE Resolution: 2.4→114 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.916 / SU B: 16.305 / SU ML: 0.2 / Cross valid method: THROUGHOUT / ESU R: 0.33 / ESU R Free: 0.254 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.255
13035
10 %
RANDOM
Rwork
0.199
-
-
-
obs
0.205
117314
99.3 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK