6BNS
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-09-30 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 84.370, 89.234, 105.902 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.540 - 2.560 |
R-factor | 0.2051 |
Rwork | 0.203 |
R-free | 0.24580 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.080 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.540 | 2.650 |
High resolution limit [Å] | 2.560 | 2.560 |
Rmerge | 0.091 | 0.559 |
Number of reflections | 26451 | |
<I/σ(I)> | 16.7 | 3.4 |
Completeness [%] | 99.9 | 100 |
Redundancy | 5.9 | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 296 | 0.1M Hepes pH 7.5, 150mM NaCl, 10-15%(V/V)PEG10K.Crystals were cryoprotected by supplementing the mother liquor with 15% (v/v) ethylene glycol and harvested by flash-cooling in liquid nitrogen |