Journal: To Be Published Title: Identification of Benzothiazole Derived Monosaccharides as Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3 Authors: Ghosh, K.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.969 Å / Relative weight: 1
Reflection
Resolution: 1.8→31.43 Å / Num. obs: 21379 / % possible obs: 99.7 % / Redundancy: 3.7 % / Rmerge(I) obs: 0.073 / Net I/σ(I): 10.9
Reflection shell
Resolution: 1.8→1.847 Å / Num. unique obs: 1602 / Rrim(I) all: 0.206 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
XDS
datareduction
Aimless
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.8→31.43 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.931 / SU B: 2.956 / SU ML: 0.094 / Cross valid method: THROUGHOUT / ESU R: 0.138 / ESU R Free: 0.142 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN TH INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.229
1072
4.8 %
RANDOM
Rwork
0.164
-
-
-
obs
0.167
21379
99.7 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK