Monochromator: DIAMOND (111), GE(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.933 Å / Relative weight: 1
Reflection
Resolution: 3→25 Å / Num. obs: 14461 / % possible obs: 99.7 % / Observed criterion σ(I): 1.1 / Redundancy: 14.6 % / Rmerge(I) obs: 0.16 / Net I/σ(I): 16
Reflection shell
Resolution: 3→3.11 Å / Redundancy: 8.7 % / Rmerge(I) obs: 0.54 / Mean I/σ(I) obs: 1.1 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
DENZO
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: OTHER / Resolution: 3→25 Å / Cor.coef. Fo:Fc: 0.931 / Cor.coef. Fo:Fc free: 0.856 / SU B: 91.567 / SU ML: 0.73 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R Free: 0.602 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.333
733
4.8 %
RANDOM
Rwork
0.254
-
-
-
obs
0.258
14461
99.7 %
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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: MASK