Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9788 Å / Relative weight: 1
Reflection
Resolution: 2.5→25 Å / Num. obs: 32131 / % possible obs: 99.8 % / Observed criterion σ(I): 2 / Redundancy: 9.9 % / Rmerge(I) obs: 0.09 / Net I/σ(I): 29.65
Reflection shell
Resolution: 2.5→2.59 Å / Redundancy: 9 % / Rmerge(I) obs: 0.29 / Mean I/σ(I) obs: 8.1 / % possible all: 99.4
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Processing
Software
Name
Version
Classification
HKL-2000
datareduction
HKL-2000
datascaling
SHELXD
phasing
PHENIX
phasing
REFMAC
5.2.0019
refinement
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.5→25 Å / Cor.coef. Fo:Fc: 0.914 / Cor.coef. Fo:Fc free: 0.87 / SU B: 7.78 / SU ML: 0.18 / Cross valid method: THROUGHOUT / ESU R: 0.446 / ESU R Free: 0.292 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.271
1619
5.1 %
RANDOM
Rwork
0.22
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-
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obs
0.223
30400
99.3 %
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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