Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.7→30 Å / Num. obs: 38277 / % possible obs: 95.4 % / Redundancy: 12.1 % / Rmerge(I) obs: 0.062 / Net I/σ(I): 40.5
Reflection shell
Resolution: 1.7→1.76 Å / Redundancy: 11.1 % / Rmerge(I) obs: 0.253 / Mean I/σ(I) obs: 6.5 / % possible all: 91.2
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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: 1.7→30 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.95 / SU B: 2.534 / SU ML: 0.038 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.118 / ESU R Free: 0.076 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.15207
1875
5 %
RANDOM
Rwork
0.12264
-
-
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obs
0.12408
35679
93.67 %
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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