4S0T
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND WITH ADNECTIN-1 AND COMPOUND-1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-03-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 4 |
| Unit cell lengths | 119.871, 119.871, 84.186 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.380 - 3.140 |
| R-factor | 0.2153 |
| Rwork | 0.214 |
| R-free | 0.24750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.270 |
| Refinement software | BUSTER-TNT (BUSTER 2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.380 | 3.310 |
| High resolution limit [Å] | 3.140 | 3.140 |
| Rmerge | 0.081 | 0.472 |
| Number of reflections | 20764 | |
| <I/σ(I)> | 13.3 | 3.9 |
| Completeness [%] | 99.3 | 99.9 |
| Redundancy | 6.3 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1M Tris pH 7.5, 10%(V/V)isopropanol, 3.5% (V/V) MPD. Apo crystal was soaked with 5 mM compound 1 and Crystals harvested next day using Paratone-N as cryoprotectant, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
