7RIO

human PXR LBD bound to GSK003

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2008-06-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	91.392, 91.392, 85.211
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.160 - 2.480
R-factor	0.2118
Rwork	0.207
R-free	0.27260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 1ILH
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (1.3.3)
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.106	0.060	0.601
Total number of observations	202590
Number of reflections	16406	1782	1600
<I/σ(I)>	10.4
Completeness [%]	99.4	98.6	100
Redundancy	12.3	11.4	10.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	277	50mM Imidazole pH7.2, 12% 2-propanol