8YWU
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 BL45XU |
| Synchrotron site | SPring-8 |
| Beamline | BL45XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.180, 61.876, 53.718 |
| Unit cell angles | 90.00, 105.83, 90.00 |
Refinement procedure
| Resolution | 43.470 - 1.770 |
| R-factor | 0.1914 |
| Rwork | 0.188 |
| R-free | 0.22950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS |
| Data scaling software | pointless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.470 | 1.830 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.100 | 1.391 |
| Rmeas | 0.120 | |
| Rpim | 0.066 | 0.886 |
| Number of reflections | 53969 | 5482 |
| <I/σ(I)> | 7 | |
| Completeness [%] | 98.9 | |
| Redundancy | 3.3 | |
| CC(1/2) | 0.993 | 0.386 |
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 |
