Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.933 Å / Relative weight: 1
Reflection
Resolution: 1.7→27 Å / Num. obs: 46922 / % possible obs: 100 % / Observed criterion σ(I): 0 / Redundancy: 7.5 % / Rmerge(I) obs: 0.01 / Net I/σ(I): 25
Reflection shell
Resolution: 1.8→1.9 Å / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
SCALA
datareduction
MOSFLM
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 1.7→26.61 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.941 / SU B: 4.391 / SU ML: 0.067 / Cross valid method: THROUGHOUT / ESU R: 0.191 / ESU R Free: 0.11 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.215
2505
5.1 %
RANDOM
Rwork
0.173
-
-
-
obs
0.176
46921
100 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK