8AQN
Crystal structure of PPARG and NCOR2 with BAY-4931, an inverse agonist (compound 6c)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-12-01 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9801 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.920, 95.480, 103.230 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.740 - 1.900 |
| R-factor | 0.1784 |
| Rwork | 0.176 |
| R-free | 0.21770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.642 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.740 | 2.010 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 49790 | 4000 |
| <I/σ(I)> | 12.93 | 2.1 |
| Completeness [%] | 99.7 | 98.7 |
| Redundancy | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M MES pH 6.0, 0.2 M Ca acetate, 20% PEG8000 |
