Type: MARRESEARCH / Detector: CCD / Date: Oct 11, 2009
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.068 Å / Relative weight: 1
Reflection
Resolution: 1.83→68.9 Å / Num. obs: 26698 / % possible obs: 99.7 % / Observed criterion σ(I): 5.6 / Redundancy: 13.7 % / Biso Wilson estimate: 26.401 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 24.9
Reflection shell
Resolution: 1.83→1.93 Å / Redundancy: 12.5 % / Rmerge(I) obs: 0.45 / Mean I/σ(I) obs: 5.6 / % possible all: 98.2
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
XDS
datareduction
XDS
datascaling
SHARP
phasing
Refinement
Method to determine structure: SIRAS Starting model: NONE Resolution: 1.98→19.88 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.913 / SU B: 9.425 / SU ML: 0.121 / Cross valid method: THROUGHOUT / ESU R: 0.202 / ESU R Free: 0.183 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25993
1063
5.1 %
RANDOM
Rwork
0.20574
-
-
-
obs
0.20852
19626
99.91 %
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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