Monochromator: TRIANGULAR MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.85 Å / Relative weight: 1
Reflection
Resolution: 2.3→25 Å / Num. obs: 33906 / % possible obs: 98 % / Observed criterion σ(I): 1 / Redundancy: 2 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 8.4
Reflection shell
Resolution: 2.3→2.33 Å / Redundancy: 5.6 % / Rmerge(I) obs: 0.62 / Mean I/σ(I) obs: 5.6 / % possible all: 94.4
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Processing
Software
Name
Version
Classification
REFMAC
5.1.24
refinement
DENZO
datareduction
SCALEPACK
datascaling
AMoRE
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.3→25.5 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.864 / SU B: 8.552 / SU ML: 0.205 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.345 / ESU R Free: 0.272 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.268
1697
5 %
RANDOM
Rwork
0.174
-
-
-
obs
0.178
32208
97.9 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK