7RIU

human PXR LBD bound to GSK002

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	91.462, 91.462, 85.047
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.900 - 2.050
R-factor	0.2029
Rwork	0.200
R-free	0.24100
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]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.092	0.070	0.513
Total number of observations	287822
Number of reflections	23743	2699	2451
<I/σ(I)>	8.7
Completeness [%]	94.5	99.4	100
Redundancy	12.1	11.2	12.2

Crystallization Conditions

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