Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.56→30 Å / Num. obs: 51874 / % possible obs: 98.1 % / Redundancy: 13.1 % / Rmerge(I) obs: 0.037 / Net I/σ(I): 63.9
Reflection shell
Resolution: 1.56→1.62 Å / Redundancy: 8.6 % / Rmerge(I) obs: 0.11 / Mean I/σ(I) obs: 17.9 / % possible all: 83.5
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
HKL-2000
datareduction
HKL-2000
datascaling
SHELXCD
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.56→30 Å / Cor.coef. Fo:Fc: 0.98 / Cor.coef. Fo:Fc free: 0.97 / SU B: 1.364 / SU ML: 0.023 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.062 / ESU R Free: 0.055 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.13881
2635
5.1 %
RANDOM
Rwork
0.10514
-
-
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obs
0.1068
49176
98.02 %
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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