8SVP
Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-278
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-05-22 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.920 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.041, 87.349, 106.274 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.290 - 3.320 |
R-factor | 0.2205 |
Rwork | 0.219 |
R-free | 0.25200 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.437 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.20.1_4487)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.290 | 3.590 |
High resolution limit [Å] | 3.320 | 3.320 |
Rmerge | 0.140 | 0.573 |
Rmeas | 0.154 | 0.633 |
Rpim | 0.065 | 0.266 |
Total number of observations | 63947 | 13129 |
Number of reflections | 12094 | 2432 |
<I/σ(I)> | 9.4 | 3.1 |
Completeness [%] | 99.3 | |
Redundancy | 5.3 | 5.4 |
CC(1/2) | 0.997 | 0.894 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 50 mM Bis-Tris pH 6.0-7.0, 9-16% (v/v) 2-Methyl-2,4-pentanediol |