Type: MAR CCD 165 mm / Detector: CCD / Date: Apr 15, 2009
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54 Å / Relative weight: 1
Reflection
Resolution: 1.8→44.15 Å / Num. all: 71101 / Num. obs: 21588 / % possible obs: 91 % / Redundancy: 3.3 % / Rmerge(I) obs: 0.048 / Net I/σ(I): 18.4
Reflection shell
Resolution: 1.8→1.85 Å / Redundancy: 3.2 % / Rmerge(I) obs: 0.478 / Mean I/σ(I) obs: 2 / % possible all: 89.8
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
MOSFLM
datareduction
SCALA
datascaling
REFMAC
phasing
Refinement
Resolution: 1.85→42.76 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.934 / SU B: 2.975 / SU ML: 0.09 / Cross valid method: THROUGHOUT / ESU R: 0.164 / ESU R Free: 0.145 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22779
1060
5.1 %
RANDOM
Rwork
0.19392
-
-
-
obs
0.19568
19791
87.58 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å