9O46
Crystal structure of the L411W mutant of pregnane X receptor ligand binding domain in complex with SJPYT-331
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-02-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97931 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 84.688, 87.039, 103.871 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.340 - 3.020 |
| R-factor | 0.1988 |
| Rwork | 0.197 |
| R-free | 0.23190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.754 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.1_5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.600 | 3.210 |
| High resolution limit [Å] | 3.020 | 3.020 |
| Number of reflections | 15498 | 2405 |
| <I/σ(I)> | 8.3 | 1.9 |
| Completeness [%] | 99.5 | 97.9 |
| Redundancy | 7.3 | 7.6 |
| CC(1/2) | 0.994 | 0.736 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 50 mM Bis-Tris (pH 6-7), 9-16% (v/v) 2-methyl-2,4-pentanediol |
