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 |