8B8W
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7a)
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 | 2018-06-01 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.9800 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.480, 85.310, 119.170 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.100 - 1.860 |
R-factor | 0.2217 |
Rwork | 0.219 |
R-free | 0.27540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | internal |
RMSD bond length | 0.008 |
RMSD bond angle | 1.519 |
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] | 45.150 | 1.960 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 51710 | 8600 |
<I/σ(I)> | 14.43 | 2.16 |
Completeness [%] | 98.8 | 92.9 |
Redundancy | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG 4000 24%, NaCl 0.2 M, Hepes 0.1 M (pH 7.5) |