1M13
Crystal Structure of the Human Pregane X Receptor Ligand Binding Domain in Complex with Hyperforin, a Constituent of St. John's Wort
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2001-10-01 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 91.372, 91.372, 85.645 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 * - 2.150 |
| R-factor | 0.212 |
| Rwork | 0.212 |
| R-free | 0.24600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 21.000 * |
| 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] | 20.000 * | 2.230 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.057 * | 0.377 * |
| Total number of observations | 107452 * | |
| Number of reflections | 20273 | |
| <I/σ(I)> | 16 | 4.7 |
| Completeness [%] | 99.4 | 100 |
| Redundancy | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 * | 22 * | isopropanol, tris-HCl, sodium chloride, glycerol, EDTA, DTT, sodium azide, pH 7.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 5 (mg/ml) | |
| 2 | 1 | drop | Tris-HCl | 20 (mM) | pH7.80 |
| 3 | 1 | drop | 250 (mM) | ||
| 4 | 1 | drop | glycerol | 5 (%(v/v)) | |
| 5 | 1 | drop | dithiothreitol | 5 (mM) | |
| 6 | 1 | drop | EDTA | 2.5 (mM) | |
| 7 | 1 | reservoir | imidazole | 50 (mM) | pH7.6 |
| 8 | 1 | reservoir | 2-propanol | 12 (%) |
