Monochromator: SI / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9537 Å / Relative weight: 1
Reflection
Resolution: 3.4→25 Å / Num. obs: 10116 / % possible obs: 99.6 % / Observed criterion σ(I): 1.4 / Redundancy: 8.6 % / Rmerge(I) obs: 0.18 / Net I/σ(I): 13.7
Reflection shell
Resolution: 3.4→3.52 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.58 / Mean I/σ(I) obs: 1.4 / % possible all: 97.6
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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: 3.4→25 Å / Cor.coef. Fo:Fc: 0.908 / Cor.coef. Fo:Fc free: 0.839 / SU B: 107.712 / SU ML: 0.777 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R Free: 0.816 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.331
516
4.9 %
RANDOM
Rwork
0.24
-
-
-
obs
0.245
10116
99.6 %
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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