Monochromator: Double crystal Si (111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9796 Å / Relative weight: 1
Reflection
Resolution: 2.35→58.33 Å / Num. obs: 32942 / % possible obs: 99.8 % / Redundancy: 39.3 % / Biso Wilson estimate: 48.86 Å2 / Rpim(I) all: 0.023 / Net I/σ(I): 19.8
Reflection shell
Resolution: 2.35→2.41 Å / Redundancy: 40.7 % / Mean I/σ(I) obs: 1.4 / Num. unique obs: 97395 / Rpim(I) all: 0.639 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0222
refinement
xia2
datareduction
Aimless
datascaling
SHELXDE
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.35→58.33 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.945 / Cross valid method: THROUGHOUT / ESU R: 0.057 / ESU R Free: 0.049 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27364
1589
4.8 %
RANDOM
Rwork
0.22655
-
-
-
obs
0.22874
31303
99.74 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å