8YTL
Human PPAR alpha ligand binding domain in complex with a 1H-pyrazolo[3,4-b]pyridine-derived compound
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL26B1 |
| Synchrotron site | SPring-8 |
| Beamline | BL26B1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-07-21 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.395, 61.344, 100.906 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.400 - 2.000 |
| R-factor | 0.2302 |
| Rwork | 0.227 |
| R-free | 0.26030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.497 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.400 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.106 | 1.570 |
| Rmeas | 0.112 | 1.656 |
| Rpim | 0.036 | 0.516 |
| Total number of observations | 179963 | 13948 |
| Number of reflections | 19751 | 1448 |
| <I/σ(I)> | 14.2 | 1.5 |
| Completeness [%] | 100.0 | |
| Redundancy | 9.1 | 9.6 |
| CC(1/2) | 0.999 | 0.585 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 293 | 100 mM HEPES-NaOH, 19-23% PEG 4000, 19-23% 1,2-propanediol |
