9O42
Crystal structure of the L411A mutant of pregnane X receptor ligand binding domain in complex with SJPYT-328
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 19-ID |
| Synchrotron site | NSLS-II |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-07-13 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.440, 89.909, 106.293 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.750 - 2.510 |
| R-factor | 0.1996 |
| Rwork | 0.199 |
| R-free | 0.21860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.727 |
| 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] | 45.750 | 2.610 |
| High resolution limit [Å] | 2.510 | 2.510 |
| Number of reflections | 28691 | 3112 |
| <I/σ(I)> | 13.1 | 1.9 |
| Completeness [%] | 99.7 | 98.1 |
| Redundancy | 6.2 | 6.1 |
| CC(1/2) | 0.998 | 0.660 |
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 |
