8U57
PPARg LBD in complex with perfluorooctanoic acid (PFOA)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-07 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 66.171, 66.171, 156.936 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.090 - 2.000 |
R-factor | 0.2224 |
Rwork | 0.221 |
R-free | 0.25380 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.595 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.230 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.189 | 2.631 |
Rmeas | 0.193 | 2.682 |
Rpim | 0.038 | 0.516 |
Total number of observations | 624245 | 47487 |
Number of reflections | 24476 | 1774 |
<I/σ(I)> | 16.2 | 2 |
Completeness [%] | 100.0 | |
Redundancy | 25.5 | 26.8 |
CC(1/2) | 0.999 | 0.788 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289.15 | 0.6 - 1.2 M sodium citrate tribasic dihydrate, 0.1 M Tris 8.0 |