Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9792 Å / Relative weight: 1
Reflection
Resolution: 2.2→30 Å / Num. obs: 16304 / % possible obs: 95 % / Redundancy: 2.3 % / Rsym value: 0.069 / Net I/σ(I): 22.1
Reflection shell
Highest resolution: 2.2 Å / Redundancy: 2 % / Rmerge(I) obs: 0.29 / Mean I/σ(I) obs: 2 / % possible all: 84.6
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0123
refinement
HKL-2000
datareduction
HKL-2000
datascaling
MOLREP
phasing
Refinement
Resolution: 2.2→27.74 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.929 / SU B: 9.628 / SU ML: 0.232 / Cross valid method: THROUGHOUT / ESU R: 0.344 / ESU R Free: 0.258 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26711
825
5.1 %
RANDOM
Rwork
0.19059
-
-
-
obs
0.19442
15453
94.61 %
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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