8B93
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 15b)
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 | 59.979, 85.479, 121.588 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.530 - 2.210 |
R-factor | 0.2788 |
Rwork | 0.273 |
R-free | 0.38570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | internal |
RMSD bond length | 0.009 |
RMSD bond angle | 1.639 |
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] | 45.530 | 2.340 |
High resolution limit [Å] | 2.210 | 2.210 |
Rmeas | 0.334 | 1.374 |
Number of reflections | 29412 | 4613 |
<I/σ(I)> | 3.79 | 1.6 |
Completeness [%] | 91.8 | 90.8 |
Redundancy | 5.5 | 5.3 |
CC(1/2) | 0.971 | 0.625 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG 3350 20%, HCOONa 0.2 M |