8B92
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound SI-2)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-01-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.257, 85.698, 120.399 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.260 - 1.660 |
| R-factor | 0.1969 |
| Rwork | 0.195 |
| R-free | 0.22740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.814 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.260 | 1.760 |
| High resolution limit [Å] | 1.660 | 1.660 |
| Rmeas | 0.092 | 1.965 |
| Number of reflections | 74286 | 11836 |
| <I/σ(I)> | 15.12 | 1.03 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 6.6 | 6.7 |
| CC(1/2) | 0.999 | 0.353 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG 6000 25%, TRIS 0.1 M (pH 8.0), ZnCl 0.01 M |
