8HUL
X-ray structure of human PPAR delta ligand binding domain-lanifibranor co-crystals obtained by co-crystallization
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-17A |
| Synchrotron site | Photon Factory |
| Beamline | BL-17A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-06-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.166, 94.948, 96.932 |
| Unit cell angles | 90.00, 97.78, 90.00 |
Refinement procedure
| Resolution | 38.805 - 2.461 |
| R-factor | 0.2126 |
| Rwork | 0.211 |
| R-free | 0.24330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7wgl |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.447 |
| 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] | 48.020 | 48.020 | 2.560 |
| High resolution limit [Å] | 2.460 | 8.870 | 2.460 |
| Rmerge | 0.067 | 0.028 | 0.350 |
| Rmeas | 0.079 | 0.033 | 0.412 |
| Rpim | 0.042 | 0.018 | 0.217 |
| Total number of observations | 87903 | ||
| Number of reflections | 25193 | 547 | 2791 |
| <I/σ(I)> | 12.3 | 3.7 | |
| Completeness [%] | 98.9 | 96.2 | 97.9 |
| Redundancy | 3.5 | 3.4 | 3.5 |
| CC(1/2) | 0.997 | 0.998 | 0.916 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.05 M Bis-tris propane (pH 8.0), 14% PEG8000, 0.1 M KSCN, 6% propanediol, 0.001 M EDTA, 0.001 M CaCl2 |
