Monochromator: MIRRORS / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.8→29.32 Å / Num. obs: 62332 / % possible obs: 99.5 % / Observed criterion σ(I): 2.9 / Redundancy: 7.2 % / Rmerge(I) obs: 0.084 / Net I/σ(I): 29
Reflection shell
Resolution: 1.8→1.85 Å / Rmerge(I) obs: 0.515 / % possible all: 98.1
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Processing
Software
Name
Version
Classification
HKL-2000
datareduction
HKL-2000
datascaling
SOLVE
phasing
REFMAC
5.5.0110
refinement
Refinement
Method to determine structure: SAD / Resolution: 1.8→29.32 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.951 / SU B: 4.812 / SU ML: 0.068 / Cross valid method: THROUGHOUT / ESU R Free: 0.108 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.201
3145
5.1 %
RANDOM
Rwork
0.177
-
-
-
obs
0.178
58862
99.5 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å