8HUO
X-ray structure of human PPAR delta ligand binding domain-seladelpar 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 | 2021-06-07 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.473, 93.625, 96.667 |
| Unit cell angles | 90.00, 97.00, 90.00 |
Refinement procedure
| Resolution | 33.504 - 2.671 |
| R-factor | 0.1972 |
| Rwork | 0.195 |
| R-free | 0.25210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2znq |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.734 |
| 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] | 47.970 | 47.970 | 2.800 |
| High resolution limit [Å] | 2.670 | 8.860 | 2.670 |
| Rmerge | 0.044 | 0.014 | 0.289 |
| Rmeas | 0.052 | 0.017 | 0.341 |
| Rpim | 0.028 | 0.009 | 0.179 |
| Total number of observations | 69215 | ||
| Number of reflections | 19791 | 560 | 2615 |
| <I/σ(I)> | 18.2 | 4 | |
| Completeness [%] | 99.5 | 97.2 | 99.7 |
| Redundancy | 3.5 | 3.4 | 3.6 |
| CC(1/2) | 0.999 | 1.000 | 0.940 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.05 M Bis-tris propane (pH 7.5), 14% PEG8000, 0.2 M KCl, 6% propanediol, 0.001 M EDTA, 0.001 M CaCl2 |
