3R8A
X-ray crystal structure of the nuclear hormone receptor PPAR-gamma in a complex with a compound with dual PPAR gamma agonism and Angiotensin II Type I receptor antagonism activity
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-08-16 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 92.697, 61.831, 118.936 |
| Unit cell angles | 90.00, 102.04, 90.00 |
Refinement procedure
| Resolution | 37.800 - 2.410 |
| R-factor | 0.2327 |
| Rwork | 0.230 |
| R-free | 0.28070 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3ia6 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.080 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC (5) |
| Refinement software | REFMAC (5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.800 | 2.520 |
| High resolution limit [Å] | 2.410 | 2.410 |
| Rmerge | 0.033 | |
| Number of reflections | 24537 | |
| <I/σ(I)> | 24 | |
| Completeness [%] | 95.7 | 95.6 |
| Redundancy | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | Apo crystals grown from Citrate/Imidazole, then soaked with 0.5 mM compound 2a, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
