8CF9
Crystal structure of the human PXR ligand-binding domain in complex with sclareol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-05-10 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 0.976253 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 91.828, 91.828, 85.891 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.070 - 2.000 |
R-factor | 0.2115 |
Rwork | 0.210 |
R-free | 0.24690 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.535 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.070 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.067 | |
Number of reflections | 25379 | 2464 |
<I/σ(I)> | 21.6 | |
Completeness [%] | 99.9 | |
Redundancy | 12.53 | |
CC(1/2) | 0.906 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 291 | 50-100 mM IMIDAZOLE, 8-14% ISOPROPANOL |