8B91
Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound SI-1)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-01 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.355, 86.134, 120.855 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.470 - 2.230 |
| R-factor | 0.2031 |
| Rwork | 0.202 |
| R-free | 0.22770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.442 |
| 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] | 49.470 | 2.300 |
| High resolution limit [Å] | 2.230 | 2.230 |
| Rmeas | 0.180 | 1.409 |
| Number of reflections | 31319 | 2810 |
| <I/σ(I)> | 11.2 | 1.5 |
| Completeness [%] | 99.6 | 99.3 |
| Redundancy | 7.3 | 6.6 |
| CC(1/2) | 0.996 | 0.419 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG 3350 20%, NaAc 0.2 M |
