Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 2.3→50 Å / Num. obs: 8491 / % possible obs: 96.4 % / Observed criterion σ(I): 2 / Redundancy: 13.6 % / Biso Wilson estimate: 41.23 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 24.9
Reflection shell
Resolution: 2.3→6.83 Å / Redundancy: 13.3 % / Rmerge(I) obs: 0.5 / Mean I/σ(I) obs: 7 / % possible all: 90.3
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0102
refinement
XDS
datareduction
XDS
datascaling
SHARP
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.3→28.85 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.914 / SU B: 8.032 / SU ML: 0.192 / Cross valid method: THROUGHOUT / ESU R: 0.35 / ESU R Free: 0.236 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25521
398
4.7 %
RANDOM
Rwork
0.2322
-
-
-
obs
0.23323
8086
99.98 %
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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