8HUQ
X-ray structure of human PPAR alpha ligand binding domain-elafibranor-SRC1 coactivator peptide co-crystals obtained by soaking
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 | 2020-12-12 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.760, 61.573, 53.351 |
| Unit cell angles | 90.00, 106.57, 90.00 |
Refinement procedure
| Resolution | 32.799 - 1.650 |
| R-factor | 0.1878 |
| Rwork | 0.186 |
| R-free | 0.21350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7bq1 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.313 |
| 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] | 42.900 | 42.900 | 1.680 |
| High resolution limit [Å] | 1.650 | 9.040 | 1.650 |
| Rmerge | 0.022 | 0.011 | 0.393 |
| Rmeas | 0.026 | 0.014 | 0.461 |
| Rpim | 0.014 | 0.007 | 0.240 |
| Total number of observations | 111877 | ||
| Number of reflections | 31932 | 202 | 1579 |
| <I/σ(I)> | 17.6 | 40.4 | 3.2 |
| Completeness [%] | 95.5 | 94.4 | 95.5 |
| Redundancy | 3.5 | 3.4 | 3.6 |
| CC(1/2) | 1.000 | 1.000 | 0.870 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 0.1 M Tris (pH 8.5), 25%(w/v) PEG3350 |
