7RIV

human PXR LBD bound to GSK001

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	2008-06-30
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	91.559, 91.559, 85.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.320 - 2.200
R-factor	0.1935
Rwork	0.190
R-free	0.23790
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]	80.000	80.000	2.260
High resolution limit [Å]	2.200	5.040	2.200
Rmerge	0.108	0.060	0.420
Total number of observations	206355
Number of reflections	18877	1722	1523
<I/σ(I)>	9.7
Completeness [%]	99.9	99.4	99.2
Redundancy	10.9	10.9	7.1

Crystallization Conditions

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