Resolution: 1.8→1.83 Å / Redundancy: 11.9 % / Mean I/σ(I) obs: 2.2 / % possible all: 100
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Processing
Software
Name
Version
Classification
SHELX
modelbuilding
ARP/wARP
modelbuilding
REFMAC
5.8.0073
refinement
HKL-2000
datareduction
HKL-2000
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.8→50 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.948 / SU B: 3.401 / SU ML: 0.104 / Cross valid method: THROUGHOUT / ESU R: 0.129 / ESU R Free: 0.135 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24254
2304
3.1 %
RANDOM
Rwork
0.18312
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-
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obs
0.18495
71816
99.88 %
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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