Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97918 Å / Relative weight: 1
Reflection
Resolution: 2.4→44 Å / Num. obs: 11139 / % possible obs: 99.9 % / Observed criterion σ(I): 1.5 / Redundancy: 7.7 % / Rmerge(I) obs: 0.01 / Net I/σ(I): 10.16
Reflection shell
Resolution: 2.4→2.5 Å / Redundancy: 4.17 % / Rmerge(I) obs: 0.1 / Mean I/σ(I) obs: 1.74 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
XDS
datareduction
XSCALE
datascaling
SHELXDE
phasing
autoSHARP
phasing
REFMAC
5.8.0069
refinement
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.4→44.01 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.924 / Cross valid method: THROUGHOUT / ESU R: 0.406 / ESU R Free: 0.269 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25001
557
5 %
RANDOM
Rwork
0.1789
-
-
-
obs
0.18239
10581
99.98 %
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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