Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.1271 Å / Relative weight: 1
Reflection
Resolution: 1.5→81.5 Å / Num. obs: 143854 / % possible obs: 99.4 % / Redundancy: 3.3 % / Rmerge(I) obs: 0.035 / Net I/σ(I): 19.5
Reflection shell
Resolution: 1.5→1.53 Å / Rmerge(I) obs: 0.562 / Mean I/σ(I) obs: 2.3 / % possible all: 95.8
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
XDS
datareduction
Aimless
datascaling
PHENIX
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.5→81.5 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.952 / SU B: 1.519 / SU ML: 0.056 / Cross valid method: THROUGHOUT / ESU R: 0.072 / ESU R Free: 0.072 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21473
3619
2.5 %
RANDOM
Rwork
0.19167
-
-
-
obs
0.19226
140203
99.32 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å