1ILH
Crystal Structure of Human Pregnane X Receptor Ligand Binding Domain Bound to SR12813
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-12-20 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 91.345, 91.345, 85.302 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.860 - 2.760 |
| R-factor | 0.222 * |
| Rwork | 0.222 |
| R-free | 0.28200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1db1 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.300 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.860 | 2.920 |
| High resolution limit [Å] | 2.760 | 2.750 |
| Rmerge | 0.098 | 0.400 |
| Number of reflections | 9512 * | |
| <I/σ(I)> | 25.9 | |
| Completeness [%] | 99.2 | 100 * |
| Redundancy | 14 | 14 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 * | 22 * | isopropanol, imidazole, glycerol, sodium chloride, Tris-HCl, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | 250 (mM) | ||
| 2 | 1 | drop | Tris-HCl | 20 (mM) | |
| 3 | 1 | drop | glycerol | 5 (%(v/v)) | |
| 4 | 1 | drop | dithiothreitol | 5 (mM) | |
| 5 | 1 | drop | EDTA | 2.5 (mM) | |
| 6 | 1 | drop | protein | 5 (mg/ml) | |
| 7 | 1 | reservoir | imidazole | 50 (mM) | |
| 8 | 1 | reservoir | 2-propanol | 10 (%) |
