6DUP

CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	84.034, 88.926, 106.452
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.080 - 2.300
Rwork	0.226
R-free	0.26600
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.080	2.440
High resolution limit [Å]	2.300	2.300
Number of reflections	33806
<I/σ(I)>	0
Completeness [%]	94.0
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	278	imidazole 100mM, NaCl 100M, Jeffamine M-600 5%,isopropanol 20%, pH8