Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.74005 Å / Relative weight: 1
Reflection
Resolution: 2.5→20 Å / Num. obs: 11607 / % possible obs: 100 % / Observed criterion σ(I): 1.5 / Redundancy: 13.6 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 6.2
Reflection shell
Resolution: 2.5→2.64 Å / Redundancy: 13.2 % / Rmerge(I) obs: 0.47 / Mean I/σ(I) obs: 1.5 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2.5→10 Å / Cor.coef. Fo:Fc: 0.927 / Cor.coef. Fo:Fc free: 0.89 / SU B: 10.86 / SU ML: 0.241 / Cross valid method: THROUGHOUT / ESU R: 2.914 / ESU R Free: 0.358 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.277
516
4.8 %
RANDOM
Rwork
0.218
-
-
-
obs
0.221
10219
94.3 %
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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