Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.931 Å / Relative weight: 1
Reflection
Resolution: 2.74→20 Å / Num. obs: 18030 / % possible obs: 99.4 % / Observed criterion σ(I): 2 / Redundancy: 8.9 % / Rmerge(I) obs: 0.09 / Net I/σ(I): 18.9
Reflection shell
Resolution: 2.74→2.89 Å / Redundancy: 9.1 % / Rmerge(I) obs: 0.59 / Mean I/σ(I) obs: 3.3 / % possible all: 99.7
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Processing
Software
Name
Version
Classification
MOSFLM
datareduction
SCALA
datascaling
SHARP
phasing
SHELXD
phasing
REFMAC
5.2.0019
refinement
Refinement
Method to determine structure: SAD / Resolution: 2.74→19.57 Å / Cor.coef. Fo:Fc: 0.906 / Cor.coef. Fo:Fc free: 0.897 / SU B: 36.644 / SU ML: 0.342 / Cross valid method: THROUGHOUT / ESU R Free: 0.415 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.287
914
5.1 %
RANDOM
Rwork
0.257
-
-
-
obs
0.259
17085
99.3 %
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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