Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.99998 Å / Relative weight: 1
Reflection
Resolution: 2.8→58.74 Å / Num. obs: 9467 / % possible obs: 99.6 % / Observed criterion σ(I): 0 / Redundancy: 6.2 % / Rmerge(I) obs: 0.127 / Net I/σ(I): 12.5
Reflection shell
Resolution: 2.8→3.02 Å / Redundancy: 6.3 % / Rmerge(I) obs: 0.854 / % possible all: 99.2
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
XDS
datareduction
XSCALE
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: generated using Swissmodel Resolution: 2.8→58.74 Å / Cor.coef. Fo:Fc: 0.93 / Cor.coef. Fo:Fc free: 0.898 / SU B: 35.647 / SU ML: 0.326 / Cross valid method: THROUGHOUT / ESU R Free: 0.406 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27766
725
7.7 %
RANDOM
Rwork
0.22269
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-
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obs
0.22682
8742
99.61 %
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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: BABINET MODEL WITH MASK