8FPE
Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-BP
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 | 2022-12-18 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.92010 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 91.099, 91.099, 85.215 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.540 - 2.300 |
R-factor | 0.2177 |
Rwork | 0.217 |
R-free | 0.23950 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1m13 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.938 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.760 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rpim | 0.030 | 0.331 |
Number of reflections | 16633 | 1591 |
<I/σ(I)> | 14.7 | 2.3 |
Completeness [%] | 99.9 | 99.7 |
Redundancy | 14.7 | 15.2 |
CC(1/2) | 0.999 | 0.815 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 50 mM imidazole pH 7, 12% isopropanol |