2GTK
Structure-based Design of Indole Propionic Acids as Novel PPARag CO-Agonists
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ENRAF-NONIUS FR571 |
Temperature [K] | 110 |
Detector technology | IMAGE PLATE |
Collection date | 2002-10-29 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.239, 68.319, 87.952 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.100 |
R-factor | 0.19848 |
Rwork | 0.195 |
R-free | 0.26075 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | in house structure of PPARg |
RMSD bond length | 0.013 |
RMSD bond angle | 1.370 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5.1.24) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 18856 | |
Completeness [%] | 94.0 | 96 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.1M TRIS, PEG 3350, 0.2M MGSO4, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |