4NY9

Crystal Structure Of the Human PXR-LBD In Complex With N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-21
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	91.760, 91.760, 85.651
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.880 - 2.800
R-factor	0.2316
Rwork	0.228
R-free	0.29820
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	BUSTER-TNT (REFMAC 5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.800
Rmerge	0.115
Number of reflections	9474
<I/σ(I)>	17
Completeness [%]	99.8
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	296	0.1M imidazole, 8-10%(V/V)isopropanol. Apo crystal was soaked with 5 mM compound and Crystals harvested next day using 32% ethylene glycol as cryoprotectant, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 296K