Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 1.58→50 Å / Num. obs: 8220 / % possible obs: 100 % / Redundancy: 13.2 % / Rmerge(I) obs: 0.138 / Net I/σ(I): 21.9
Reflection shell
Resolution: 1.58→1.64 Å / Redundancy: 10.6 % / Rmerge(I) obs: 1.307 / Mean I/σ(I) obs: 2.1 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
HKL-3000
datareduction
HKL-3000
datascaling
SHELXD
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.58→25.82 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.958 / SU B: 3.135 / SU ML: 0.049 / Cross valid method: THROUGHOUT / ESU R: 0.128 / ESU R Free: 0.088 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.186
427
5.2 %
RANDOM
Rwork
0.148
-
-
-
obs
0.15
7793
84.7 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å