Type: MAR CCD 165 mm / Detector: CCD / Date: Apr 21, 2009
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97929 Å / Relative weight: 1
Reflection
Resolution: 1.84→23.3 Å / Num. obs: 90689 / % possible obs: 100 % / Redundancy: 6.5 % / Rmerge(I) obs: 0.109 / Rsym value: 0.109 / Net I/σ(I): 7.7
Reflection shell
Resolution: 1.84→1.97 Å / Redundancy: 6.3 % / Rmerge(I) obs: 0.497 / Mean I/σ(I) obs: 3.6 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0069
refinement
MOSFLM
datareduction
SCALA
datascaling
REFMAC
phasing
Refinement
Resolution: 1.84→23.3 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.948 / SU B: 2.762 / SU ML: 0.082 / Cross valid method: THROUGHOUT / ESU R: 0.112 / ESU R Free: 0.115 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22253
1058
1.2 %
RANDOM
Rwork
0.1794
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-
-
obs
0.1799
89631
99.86 %
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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: BABINET MODEL WITH MASK