#1: Journal: J. Biol. Chem. / Year: 2002 Title: Functional divergence in the glutathione transferase superfamily in plants. Identification of two classes with putative functions in redox homeostasis in Arabidopsis thaliana. Authors: Dixon, D.P. / Davis, B.G. / Edwards, R.
Monochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 1.8→55.3 Å / Num. obs: 30540 / % possible obs: 99.7 % / Redundancy: 9.4 % / Net I/σ(I): 30
Reflection shell
Resolution: 1.81→1.86 Å / Redundancy: 9.8 % / Rmerge(I) obs: 0.8 / Mean I/σ(I) obs: 3.3 / % possible all: 99.3
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
XDS
datareduction
Aimless
0.2.12
datascaling
Refinement
Resolution: 1.81→55.3 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.96 / SU B: 3.924 / SU ML: 0.064 / SU R Cruickshank DPI: 0.0907 / Cross valid method: THROUGHOUT / ESU R: 0.091 / ESU R Free: 0.094 / SU Rfree Cruickshank DPI: 0.0939 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19538
1540
5.1 %
RANDOM
Rwork
0.16107
-
-
-
obs
0.16272
28950
99.57 %
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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