Resolution: 3.3→3.42 Å / Redundancy: 22.2 % / Rmerge(I) obs: 0.451 / Mean I/σ(I) obs: 11.86 / % possible all: 100
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Processing
Software
Name
Version
Classification
MD2
diffractometer software from EMBL (with LS-CAT developed extensions)
datacollection
PHENIX
modelbuilding
REFMAC
5.8.0073
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 3.3→29 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.901 / SU B: 39.727 / SU ML: 0.319 / Cross valid method: THROUGHOUT / ESU R Free: 0.461 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23824
1682
7.5 %
RANDOM
Rwork
0.1684
-
-
-
obs
0.17348
20626
99.78 %
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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: MASK