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 |