8CH8
Crystal structure of the human PXR ligand-binding domain in complex with liranaftate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-10-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.619923 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 91.649, 91.649, 85.744 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 64.810 - 2.150 |
| R-factor | 0.2072 |
| Rwork | 0.206 |
| R-free | 0.22810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.708 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 64.810 | 2.230 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.043 | 0.751 |
| Number of reflections | 20353 | 1519 |
| <I/σ(I)> | 19.3 | |
| Completeness [%] | 90.1 | |
| Redundancy | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 291 | 50-100 mM IMIDAZOLE, 8-14% ISOPROPANOL |
