8HUN
X-ray structure of human PPAR alpha ligand binding domain-seladelpar co-crystals obtained by cross-seeding
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-20 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.567, 61.512, 53.177 |
| Unit cell angles | 90.00, 106.29, 90.00 |
Refinement procedure
| Resolution | 42.778 - 2.010 |
| R-factor | 0.2014 |
| Rwork | 0.200 |
| R-free | 0.22830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6kax |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.507 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.21) |
| Phasing software | PHASER (2.7.16) |
| Refinement software | PHENIX (1.11.1-2575-000) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.780 | 42.780 | 2.060 |
| High resolution limit [Å] | 2.010 | 8.990 | 2.010 |
| Rmerge | 0.078 | 0.024 | 0.354 |
| Rmeas | 0.093 | 0.029 | 0.423 |
| Rpim | 0.050 | 0.015 | 0.229 |
| Total number of observations | 63156 | ||
| Number of reflections | 18470 | 217 | 1360 |
| <I/σ(I)> | 11.3 | 36.6 | 3.1 |
| Completeness [%] | 99.8 | 98.5 | 99.8 |
| Redundancy | 3.4 | 3.3 | 3.3 |
| CC(1/2) | 0.997 | 0.999 | 0.868 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 0.1 M Tris (pH 8.5), 25%(w/v) PEG3350 |
