Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9796 Å / Relative weight: 1
Reflection
Resolution: 2.6→71.12 Å / Num. obs: 190851 / % possible obs: 95.1 % / Observed criterion σ(I): 2 / Redundancy: 6.7 % / Biso Wilson estimate: 59.026 Å2 / Rmerge(I) obs: 0.07 / Net I/σ(I): 16.5
Reflection shell
Resolution: 2.6→2.74 Å / Redundancy: 4.1 % / Rmerge(I) obs: 0.31 / Mean I/σ(I) obs: 3.7 / % possible all: 75.7
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
iMOSFLM
datareduction
SCALA
datascaling
SHELXCDE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.6→296.59 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.918 / SU B: 19.836 / SU ML: 0.197 / Cross valid method: THROUGHOUT / ESU R: 0.487 / ESU R Free: 0.277 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED ATOMS WERE REMOVED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23124
9606
5 %
RANDOM
Rwork
0.18557
-
-
-
obs
0.18787
181114
94.97 %
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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