1NRL
Crystal Structure of the human PXR-LBD in complex with an SRC-1 coactivator peptide and SR12813
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-11-01 |
| Detector | SBC-2 |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.097, 89.478, 106.665 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 * - 2.000 |
| R-factor | 0.216 |
| Rwork | 0.216 |
| R-free | 0.24000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 20.600 * |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.072 * | 0.570 * |
| Total number of observations | 208531 * | |
| Number of reflections | 52869 | |
| Completeness [%] | 94.6 | 96.4 |
| Redundancy | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 * | 22 * | isopropanol, imidazole, sodium chloride, Tris-HCl, glycerol, EDTA, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 11 (mg/ml) | |
| 2 | 1 | drop | Tris-HCl | 20 (mM) | pH7.8 |
| 3 | 1 | drop | 200 (mM) | ||
| 4 | 1 | drop | dithiothreitol | 5 (mM) | |
| 5 | 1 | drop | EDTA | 2.5 (mM) | pH8.0 |
| 6 | 1 | drop | glycerol | 5 (%(v/v)) | |
| 7 | 1 | reservoir | imidazole | 50 (mM) | pH7.2 |
| 8 | 1 | reservoir | isopropanol | 10 (%(v/v)) |
