Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.978763716744 Å / Relative weight: 1
Reflection
Resolution: 2.6→50 Å / Num. obs: 64879 / % possible obs: 100 % / Redundancy: 13.1 % / Rpim(I) all: 0.029 / Net I/σ(I): 20.7
Reflection shell
Resolution: 2.6→2.66 Å / Redundancy: 13.5 % / Mean I/σ(I) obs: 3.3 / Num. unique obs: 4487 / Rpim(I) all: 0.209 / % possible all: 99.7
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0253
refinement
XDS
datareduction
Aimless
datascaling
AutoSol
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.6→50 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.945 / SU B: 8.649 / SU ML: 0.174 / Cross valid method: THROUGHOUT / ESU R: 0.325 / ESU R Free: 0.218 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2111
3043
4.7 %
RANDOM
Rwork
0.19674
-
-
-
obs
0.19745
61810
99.9 %
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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