Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.008 Å / Relative weight: 1
Reflection
Resolution: 1.905→50 Å / Num. obs: 16754 / % possible obs: 97.3 % / Observed criterion σ(I): -3 / Redundancy: 7.9 % / Biso Wilson estimate: 19.7 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 20
Reflection shell
Resolution: 1.91→1.93 Å / Redundancy: 7.6 % / Rmerge(I) obs: 1.28 / Mean I/σ(I) obs: 3.1 / % possible all: 95.4
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
HKL-2000
dataprocessing
HKL-2000
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.91→44.89 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.926 / SU B: 4.671 / SU ML: 0.132 / Cross valid method: THROUGHOUT / ESU R: 0.193 / ESU R Free: 0.177 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26
802
4.9 %
RANDOM
Rwork
0.206
-
-
-
obs
0.208
15627
94.5 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å