Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97 Å / Relative weight: 1
Reflection
Resolution: 1.47→92.17 Å / Num. obs: 19357 / % possible obs: 99.4 % / Redundancy: 6 % / Rmerge(I) obs: 0.083 / Net I/σ(I): 13.6
Reflection shell
Resolution: 1.47→1.51 Å / Redundancy: 5.5 % / Rmerge(I) obs: 0.597 / Mean I/σ(I) obs: 2.5 / % possible all: 98.8
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
xia2
datareduction
xia2
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.47→46.09 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.939 / SU B: 1.516 / SU ML: 0.057 / Cross valid method: THROUGHOUT / ESU R: 0.071 / ESU R Free: 0.077 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2299
966
5 %
RANDOM
Rwork
0.19038
-
-
-
obs
0.19243
18350
99 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK