Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.91841 Å / Relative weight: 1
Reflection
Resolution: 2.1→47.36 Å / Num. all: 21254 / Num. obs: 20170 / % possible obs: 94 % / Redundancy: 3.7 % / Biso Wilson estimate: 20 Å2 / Rmerge(I) obs: 0.068 / Net I/σ(I): 13
Reflection shell
Resolution: 2.1→2.16 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.358 / Mean I/σ(I) obs: 2.1 / % possible all: 86.6
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
XDS
datareduction
Aimless
datascaling
BALBES
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.1→47.36 Å / Cor.coef. Fo:Fc: 0.951 / SU B: 5.784 / SU ML: 0.136 / Cross valid method: THROUGHOUT / ESU R: 0.246 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.262
-
5 %
Random selection
Rwork
0.198
-
-
-
obs
0.20091
20126
94.01 %
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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