Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.939 Å / Relative weight: 1
Reflection
Resolution: 1.45→50 Å / Num. obs: 29376 / % possible obs: 97.5 % / Observed criterion σ(I): 0 / Redundancy: 4.13 % / Rmerge(I) obs: 0.04 / Net I/σ(I): 13.7
Reflection shell
Resolution: 1.45→1.5 Å / Redundancy: 3.58 % / Rmerge(I) obs: 0.23 / Mean I/σ(I) obs: 3.2 / % possible all: 88.1
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0116
refinement
XDS
datareduction
XSCALE
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.44→44.12 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.954 / SU B: 0.868 / SU ML: 0.035 / Cross valid method: THROUGHOUT / ESU R: 0.062 / ESU R Free: 0.062 / 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
0.19352
1494
5.1 %
RANDOM
Rwork
0.17327
-
-
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obs
0.17429
27882
98.75 %
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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