Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.2145 Å / Relative weight: 1
Reflection
Resolution: 2.9→20 Å / Num. obs: 38457 / % possible obs: 99.7 % / Observed criterion σ(I): 2 / Redundancy: 9.9 % / Rmerge(I) obs: 0.15 / Net I/σ(I): 21.7
Reflection shell
Resolution: 2.9→3.06 Å / Redundancy: 11.4 % / Rmerge(I) obs: 0.43 / Mean I/σ(I) obs: 9.9 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
MOSFLM
datareduction
SCALA
datascaling
SHELXD
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.9→20 Å / Cor.coef. Fo:Fc: 0.917 / Cor.coef. Fo:Fc free: 0.868 / SU B: 14.533 / SU ML: 0.276 / Cross valid method: THROUGHOUT / ESU R Free: 0.389 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.251
1916
5 %
RANDOM
Rwork
0.202
-
-
-
obs
0.204
36494
100 %
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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