Monochromator: DIAMOND001 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.933 Å / Relative weight: 1
Reflection
Resolution: 2.3→20 Å / Num. obs: 52409 / % possible obs: 99.2 % / Observed criterion σ(I): 3 / Redundancy: 7.6 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 28.9
Reflection shell
Resolution: 2.3→2.38 Å / Redundancy: 4.9 % / Rmerge(I) obs: 0.08 / Mean I/σ(I) obs: 15.2 / % possible all: 94.2
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
XDS
datareduction
SCALA
datascaling
SHELXCDE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.3→20 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.945 / SU B: 3.282 / SU ML: 0.082 / Cross valid method: THROUGHOUT / ESU R: 0.186 / ESU R Free: 0.148 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.15951
1820
5 %
RANDOM
Rwork
0.12253
-
-
-
obs
0.1244
34580
99.13 %
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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: MASK