Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 1.45→50 Å / Num. obs: 20664 / % possible obs: 99.9 % / Redundancy: 13.7 % / CC1/2: 0.95 / Rmerge(I) obs: 0.054 / Net I/σ(I): 42.9
Reflection shell
Resolution: 1.45→1.5 Å / Redundancy: 13.4 % / Rmerge(I) obs: 1.3 / Mean I/σ(I) obs: 2.1 / CC1/2: 0.76 / % possible all: 99.9
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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: 1.45→33.6 Å / Cor.coef. Fo:Fc: 0.975 / Cor.coef. Fo:Fc free: 0.958 / SU B: 2.383 / SU ML: 0.041 / Cross valid method: THROUGHOUT / ESU R: 0.073 / ESU R Free: 0.067 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18354
954
4.8 %
RANDOM
Rwork
0.13365
-
-
-
obs
0.13592
19073
97.07 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å