3ET0
Structure of PPARgamma with 3-(5-Methoxy-1H-indol-3-yl)-propionic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 180 |
| Detector technology | CCD |
| Collection date | 2002-06-05 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 93.349, 62.451, 119.242 |
| Unit cell angles | 90.00, 101.73, 90.00 |
Refinement procedure
| Resolution | 29.188 - 2.400 |
| R-factor | 0.2032 |
| Rwork | 0.200 |
| R-free | 0.25540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2prg |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | CCP4 |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.550 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Number of reflections | 26349 | |
| Completeness [%] | 0.9 | 94.2 |
| Redundancy | 2.6 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | The purified PPARg ligand binding domain (LBD) protein was diluated to 12 mg/ml and 1mM of compound 1 was added to the protein prior to crystallization by mixing equal volumes of protein/compound sample with reservoir solution containing 0.9 M sodium citrate and 0.1 M 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES) at pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
