Monochromator: DOUBLE CRYSTAL MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.95369 Å / Relative weight: 1
Reflection
Resolution: 1.7→37.96 Å / Num. obs: 91258 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 7.4 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 17
Reflection shell
Resolution: 1.7→1.79 Å / Redundancy: 7.4 % / Rmerge(I) obs: 0.37 / Mean I/σ(I) obs: 5.1 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0102
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.7→105.54 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.947 / SU B: 1.802 / SU ML: 0.061 / Cross valid method: THROUGHOUT / ESU R: 0.099 / ESU R Free: 0.098 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20653
4550
5 %
RANDOM
Rwork
0.17372
-
-
-
obs
0.17535
86666
99.68 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK