Type: MARRESEARCH / Detector: CCD / Date: May 2, 2005
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.7751 Å / Relative weight: 1
Reflection
Resolution: 2→47.14 Å / Num. obs: 19367 / % possible obs: 99.6 % / Observed criterion σ(I): 2.5 / Redundancy: 19 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 53.7
Reflection shell
Resolution: 2→2.11 Å / Redundancy: 18.8 % / Rmerge(I) obs: 0.1 / Mean I/σ(I) obs: 27.5 / % possible all: 98.8
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
MOSFLM
datareduction
SCALA
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.35→45.27 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.961 / SU B: 0.66 / SU ML: 0.028 / Cross valid method: THROUGHOUT / ESU R: 0.056 / ESU R Free: 0.057 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.167
2739
5.1 %
RANDOM
Rwork
0.143
-
-
-
obs
0.145
51211
87.8 %
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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