Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9796 Å / Relative weight: 1
Reflection
Resolution: 2.04→50 Å / Num. obs: 47575 / % possible obs: 99.9 % / Redundancy: 4.78 % / Rmerge(I) obs: 0.086 / Net I/σ(I): 29.3
Reflection shell
Resolution: 2.04→2.08 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.537 / Mean I/σ(I) obs: 3.4 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0103
refinement
DENZO
datareduction
HKL-2000
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.04→30 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.93 / SU B: 4.612 / SU ML: 0.124 / Cross valid method: THROUGHOUT / ESU R: 0.198 / ESU R Free: 0.177 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24197
2400
5.1 %
RANDOM
Rwork
0.19131
-
-
-
obs
0.19381
45096
99.75 %
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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