Resolution: 1.28→32.8 Å / Num. obs: 30250 / % possible obs: 98.4 % / Redundancy: 4.44 % / Biso Wilson estimate: 26.69 Å2 / CC1/2: 0.999 / Rrim(I) all: 0.0045 / Net I/σ(I): 14.19
Reflection shell
Resolution: 1.28→1.39 Å / Mean I/σ(I) obs: 0.85 / CC1/2: 0.432 / Rrim(I) all: 0.177 / % possible all: 97.2
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0189
refinement
XDS
datareduction
XSCALE
datascaling
Auto-Rickshaw
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.28→32.8 Å / Cor.coef. Fo:Fc: 0.983 / Cor.coef. Fo:Fc free: 0.969 / SU B: 2.691 / SU ML: 0.048 / Cross valid method: THROUGHOUT / ESU R: 0.049 / ESU R Free: 0.052 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19715
1513
5 %
RANDOM
Rwork
0.14718
-
-
-
obs
0.14969
28736
98.53 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å