Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.2→50 Å / Num. obs: 32238 / % possible obs: 99.9 % / Redundancy: 8 % / Rmerge(I) obs: 0.108 / Net I/σ(I): 34.5
Reflection shell
Resolution: 2.2→2.28 Å / Redundancy: 8.1 % / Rmerge(I) obs: 0.424 / Mean I/σ(I) obs: 6.8 / % possible all: 100
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Processing
Software
Name
Version
Classification
MOLREP
phasing
REFMAC
5.7.0029
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2.2→39.67 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.904 / SU B: 5.81 / SU ML: 0.15 / Cross valid method: THROUGHOUT / ESU R: 0.337 / ESU R Free: 0.23 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2443
1628
5.1 %
RANDOM
Rwork
0.19532
-
-
-
obs
0.19774
30420
99.49 %
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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