Monochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.6→50 Å / Num. obs: 30900 / % possible obs: 96.8 %
Reflection shell
Resolution: 2.6→2.69 Å / % possible all: 95.4
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Processing
Software
Name
Version
Classification
HKL-2000
datacollection
SOLVE
phasing
REFMAC
5.8.0049
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2.6→50 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.901 / SU B: 14.658 / SU ML: 0.295 / Cross valid method: THROUGHOUT / ESU R: 0.733 / ESU R Free: 0.339 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27131
1564
5.1 %
RANDOM
Rwork
0.21105
-
-
-
obs
0.21402
29327
96.79 %
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all
-
30900
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK