Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.92 Å / Relative weight: 1
Reflection
Resolution: 1.48→49 Å / Num. obs: 70591 / % possible obs: 98.9 % / Redundancy: 4.2 % / Rmerge(I) obs: 0.04 / Net I/σ(I): 15.7
Reflection shell
Resolution: 1.48→1.51 Å / Redundancy: 4.2 % / Rmerge(I) obs: 0.68 / Mean I/σ(I) obs: 1.6 / % possible all: 99.1
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0107
refinement
XDS
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 1.48→48.92 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.939 / SU B: 2.247 / SU ML: 0.08 / Cross valid method: THROUGHOUT / ESU R: 0.085 / ESU R Free: 0.091 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24483
3493
5 %
RANDOM
Rwork
0.20075
-
-
-
obs
0.20291
67068
98.79 %
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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