Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.45→62.03 Å / Num. obs: 15173 / % possible obs: 99.9 % / Observed criterion σ(I): 0 / Redundancy: 10.5 % / Rmerge(I) obs: 0.091 / Net I/σ(I): 0.1734
Reflection shell
Resolution: 2.45→2.65 Å / Redundancy: 10.5 % / Rmerge(I) obs: 0.85 / % possible all: 100
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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 swiss model Resolution: 2.45→62.03 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.942 / SU B: 16.317 / SU ML: 0.185 / Cross valid method: THROUGHOUT / ESU R: 0.36 / ESU R Free: 0.248 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24695
1101
7.3 %
RANDOM
Rwork
0.21439
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-
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obs
0.21671
14070
99.95 %
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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