8B8Z
Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound 7e)
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 | 2019-07-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.802, 85.667, 120.076 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.170 - 2.220 |
R-factor | 0.1984 |
Rwork | 0.196 |
R-free | 0.24780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | internal |
RMSD bond length | 0.008 |
RMSD bond angle | 1.532 |
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] | 49.170 | 2.350 |
High resolution limit [Å] | 2.220 | 2.220 |
Rmeas | 0.112 | 1.005 |
Number of reflections | 31234 | 4930 |
<I/σ(I)> | 13.78 | 1.97 |
Completeness [%] | 99.9 | 99.7 |
Redundancy | 6.6 | 6.9 |
CC(1/2) | 0.999 | 0.729 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG 3350 20%, HCOONa 0.2 M |