7WGL
X-ray structure of human PPAR delta ligand binding domain-bezafibrate 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 | 2021-11-07 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.481, 93.806, 96.232 |
| Unit cell angles | 90.00, 97.35, 90.00 |
Refinement procedure
| Resolution | 37.972 - 2.091 |
| R-factor | 0.1959 |
| Rwork | 0.194 |
| R-free | 0.22580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2znq |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.963 |
| 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] | 47.720 | 47.720 | 2.150 |
| High resolution limit [Å] | 2.090 | 9.110 | 2.090 |
| Rmerge | 0.036 | 0.016 | 0.361 |
| Rmeas | 0.043 | 0.019 | 0.430 |
| Rpim | 0.023 | 0.010 | 0.231 |
| Total number of observations | 140997 | ||
| Number of reflections | 40661 | 509 | 3101 |
| <I/σ(I)> | 16.2 | 49.2 | 3 |
| Completeness [%] | 98.8 | 97.2 | 97.6 |
| Redundancy | 3.5 | 3.3 | 3.3 |
| CC(1/2) | 0.999 | 1.000 | 0.915 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.05 M Bis-tis propane (pH 8.5), 14% PEG8000, 0.1 M KSCN, 6% propanediol, 0.001 M EDTA, 0.001 M CaCl2 |
