8HUK
X-ray structure of human PPAR alpha ligand binding domain-lanifibranor-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 | 2020-03-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.733, 101.383, 60.361 |
| Unit cell angles | 90.00, 98.48, 90.00 |
Refinement procedure
| Resolution | 39.202 - 2.981 |
| R-factor | 0.2005 |
| Rwork | 0.197 |
| R-free | 0.25370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sp6 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.405 |
| 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] | 45.480 | 45.480 | 3.160 |
| High resolution limit [Å] | 2.980 | 8.940 | 2.980 |
| Rmerge | 0.050 | 0.025 | 0.315 |
| Rmeas | 0.060 | 0.030 | 0.380 |
| Rpim | 0.032 | 0.016 | 0.211 |
| Total number of observations | 49712 | ||
| Number of reflections | 14504 | 554 | 2337 |
| <I/σ(I)> | 12.3 | 3 | 34.1 |
| Completeness [%] | 99.3 | 97.5 | 98.8 |
| Redundancy | 3.4 | 3.3 | 3.1 |
| CC(1/2) | 0.999 | 0.998 | 0.949 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 0.1 M Tris (pH 8.5), 25%(w/v) PEG3350 |
