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: 1.9→50 Å / Num. obs: 9541 / % possible obs: 97.7 % / Redundancy: 6.9 % / Net I/σ(I): 12.2
Reflection shell
Resolution: 1.9→2 Å / Redundancy: 6.9 % / Mean I/σ(I) obs: 1.54 / Num. unique obs: 1329 / CC1/2: 0.823 / % possible all: 98.7
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
XSCALE
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.9→43.14 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.961 / SU B: 2.52 / SU ML: 0.078 / Cross valid method: THROUGHOUT / ESU R: 0.03 / ESU R Free: 0.028 / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22978
489
5.1 %
RANDOM
Rwork
0.1987
-
-
-
obs
0.20041
9040
98.14 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å