6NX1

STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND-3 AKA 1,1,1,3,3,3-HEXAFLUORO-2-{4-[1-(4- LUOROBENZENESULFONYL)CYCLOPENTYL]PHENYL}PROPAN-2-OL

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	2012-09-15
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	84.195, 89.612, 106.158
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.100 - 2.270
R-factor	0.2122
Rwork	0.211
R-free	0.23970
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.350
High resolution limit [Å]	2.270	2.270
Rmerge	0.054	0.437
Number of reflections	37903
<I/σ(I)>	28.9	3.8
Completeness [%]	99.8	99.8
Redundancy	6.1	5.8

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