4XHD
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN WITH COMPOUND-1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-BM |
| Synchrotron site | APS |
| Beamline | 17-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-04-07 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 91.476, 91.476, 85.564 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.740 - 2.400 |
| R-factor | 0.1997 |
| Rwork | 0.198 |
| R-free | 0.24160 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (BUSTER 2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.101 | 0.685 |
| Number of reflections | 14661 | |
| <I/σ(I)> | 20.9 | 3.4 |
| Completeness [%] | 99.3 | 99.9 |
| Redundancy | 10.4 | 10.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 0.1M imidazole pH 7.8, 8-10%(V/V)isopropanol. Apo crystal was soaked with 5 mM compound 1 and Crystals harvested next day using 32% ethylene glycol as cryoprotectant |
