8SVT
Crystal structure 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-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-10-30 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.920 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 77.189, 83.252, 105.879 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.200 - 2.390 |
R-factor | 0.2038 |
Rwork | 0.202 |
R-free | 0.23670 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.526 |
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] | 29.200 | 2.450 |
High resolution limit [Å] | 2.390 | 2.390 |
Rmerge | 0.090 | 0.703 |
Rmeas | 0.097 | 0.767 |
Rpim | 0.035 | 0.300 |
Total number of observations | 202470 | 10825 |
Number of reflections | 27402 | 1789 |
<I/σ(I)> | 14.3 | 2.2 |
Completeness [%] | 99.1 | |
Redundancy | 7.4 | 6.1 |
CC(1/2) | 0.998 | 0.820 |
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 |