Resolution: 1.76→1.79 Å / Redundancy: 3.6 % / Rmerge(I) obs: 0.64 / Mean I/σ(I) obs: 1.9 / CC1/2: 0.59 / % possible all: 94.6
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Processing
Software
Name
Version
Classification
XDS
datareduction
Aimless
datascaling
REFMAC
5.8.0135
refinement
SHELXCD
phasing
SHELXE
modelbuilding
Refinement
Method to determine structure: SAD / Resolution: 1.76→45.7 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.947 / SU B: 2.315 / SU ML: 0.071 / Cross valid method: THROUGHOUT / ESU R: 0.099 / ESU R Free: 0.098 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18853
2889
4.9 %
RANDOM
Rwork
0.15556
-
-
-
obs
0.15716
56424
98.64 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å