4X1G
Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol and the pesticide trans-nonachlor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-05-16 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 0.8726 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 91.340, 91.340, 85.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.715 - 2.250 |
| R-factor | 0.1763 |
| Rwork | 0.174 |
| R-free | 0.21800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ilg |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.067 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHENIX ((phenix.refine: 1.8.4_1496)) |
| Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.850 | 2.380 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.450 | |
| Number of reflections | 17316 | |
| <I/σ(I)> | 12.4 | 3.1 |
| Completeness [%] | 97.7 | 99 |
| Redundancy | 5.4 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 291 | 50 mM NaCl, 50 mM LiCl, 100 mM Imidazole, 10% Isopropanol |
