Monochromator: ROTATED-INCLINED DOUBLE-CRYSTAL MONOCHROMATOR , SI (111) Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.45→50 Å / Num. obs: 76514 / % possible obs: 98.2 % / Observed criterion σ(I): 0 / Redundancy: 3.4 % / Rsym value: 0.071 / Net I/σ(I): 21.7
Reflection shell
Resolution: 2.45→2.54 Å / Redundancy: 3.2 % / Mean I/σ(I) obs: 3.2 / Rsym value: 0.487 / % possible all: 93.3
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Processing
Software
Name
Version
Classification
HKL-2000
datareduction
HKL-2000
datascaling
SHARP
phasing
REFMAC
5.5.0109
refinement
Refinement
Method to determine structure: SAD / Resolution: 2.45→50 Å / Cor.coef. Fo:Fc: 0.931 / Cor.coef. Fo:Fc free: 0.911 / SU B: 19.769 / SU ML: 0.201 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.365 / ESU R Free: 0.265 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.267
3835
5 %
RANDOM
Rwork
0.224
-
-
-
obs
0.226
72343
97.8 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å