Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97907 Å / Relative weight: 1
Reflection
Resolution: 1.18→20 Å / Num. obs: 114858 / % possible obs: 99.4 % / Redundancy: 3.4 % / Rmerge(I) obs: 0.083 / Net I/σ(I): 13.7
Reflection shell
Resolution: 1.18→1.22 Å / Rmerge(I) obs: 0.413 / Mean I/σ(I) obs: 2.2 / Num. unique obs: 10993 / % possible all: 95.2
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
BUCCANEER
modelbuilding
HKL-2000
datascaling
SHELXCD
phasing
HKL-2000
datareduction
Refinement
Method to determine structure: SAD / Resolution: 1.18→20 Å / Cor.coef. Fo:Fc: 0.987 / Cor.coef. Fo:Fc free: 0.983 / SU B: 0.97 / SU ML: 0.02 / Cross valid method: THROUGHOUT / ESU R: 0.031 / ESU R Free: 0.031 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.13002
5134
5 %
RANDOM
Rwork
0.10655
-
-
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obs
0.10773
97534
88.34 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å