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→20 Å / Num. obs: 22899 / % possible obs: 100 % / Observed criterion σ(I): 3 / Redundancy: 41.2 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 57.2
Reflection shell
Resolution: 2→2.11 Å / Redundancy: 43 % / Rmerge(I) obs: 0.2 / Mean I/σ(I) obs: 25.9 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
MOSFLM
datareduction
SCALA
datascaling
SHELXCDE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2→20 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.93 / SU B: 3.142 / SU ML: 0.09 / Cross valid method: THROUGHOUT / ESU R: 0.164 / ESU R Free: 0.145 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20382
1170
5.1 %
RANDOM
Rwork
0.16357
-
-
-
obs
0.16566
21677
99.98 %
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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