Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Feb 12, 2009
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.87 Å / Relative weight: 1
Reflection
Resolution: 2.1→30 Å / Num. obs: 25928 / % possible obs: 99.6 % / Observed criterion σ(I): 0 / Redundancy: 5.6 % / Rmerge(I) obs: 0.09 / Net I/σ(I): 13
Reflection shell
Resolution: 2.1→2.18 Å / Rmerge(I) obs: 0.55 / Mean I/σ(I) obs: 3.2 / % possible all: 99.5
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
DENZO
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 2.1→30 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.936 / SU B: 3.283 / SU ML: 0.089 / Cross valid method: THROUGHOUT / ESU R: 0.155 / ESU R Free: 0.144 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21643
1320
5.1 %
RANDOM
Rwork
0.18141
-
-
-
obs
0.18315
24590
99.66 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK