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