Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.91841 Å / Relative weight: 1
Reflection
Resolution: 2.53→50 Å / Num. obs: 10808 / % possible obs: 99.6 % / Redundancy: 7 % / Net I/σ(I): 15.7
Reflection shell
Resolution: 2.53→2.68 Å / % possible obs: 98.7 % / Redundancy: 7.02 % / Rmerge(I) obs: 1.014 / Mean I/σ(I) obs: 1.76
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0032
refinement
XDS
datareduction
MAR345dtb
datacollection
SHELXDE
phasing
XSCALE
datascaling
Refinement
Method to determine structure: SIRAS / Resolution: 2.53→50 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.914 / SU B: 11.856 / SU ML: 0.242 / Cross valid method: THROUGHOUT / ESU R: 0.353 / ESU R Free: 0.31 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.30392
443
4.8 %
RANDOM
Rwork
0.22869
-
-
-
obs
0.23219
8855
84.46 %
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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