Resolution: 1.28→1.31 Å / Redundancy: 9.4 % / Rmerge(I) obs: 0.872 / Mean I/σ(I) obs: 2.2 / CC1/2: 0.882 / % possible all: 98
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
XDS
datareduction
Aimless
datascaling
SHELXCD
phasing
xia2
datareduction
Refinement
Method to determine structure: SAD / Resolution: 1.28→24.52 Å / Cor.coef. Fo:Fc: 0.978 / Cor.coef. Fo:Fc free: 0.968 / SU B: 1.026 / SU ML: 0.021 / Cross valid method: THROUGHOUT / ESU R: 0.047 / ESU R Free: 0.047 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.17102
430
5.1 %
RANDOM
Rwork
0.14087
-
-
-
obs
0.14241
7986
65.81 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å