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 |