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 |
