8B90
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7d)
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 | 2019-11-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.732, 85.562, 120.382 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.370 - 2.100 |
| R-factor | 0.212 |
| Rwork | 0.209 |
| R-free | 0.27420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.449 |
| 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] | 45.370 | 2.120 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmeas | 0.105 | 1.646 |
| Number of reflections | 42509 | 6601 |
| <I/σ(I)> | 14.8 | 1.17 |
| Completeness [%] | 99.5 | 97.4 |
| Redundancy | 6.5 | 6.5 |
| CC(1/2) | 0.999 | 0.603 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG 3350 20%, LiNO3 0.2 M |
