1NRL

Crystal Structure of the human PXR-LBD in complex with an SRC-1 coactivator peptide and SR12813

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2002-11-01
Detector	SBC-2
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	85.097, 89.478, 106.665
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 2.000
R-factor	0.216
Rwork	0.216
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	20.600 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.072 *	0.570 *
Total number of observations	208531 *
Number of reflections	52869
Completeness [%]	94.6	96.4
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8 *	22 *	isopropanol, imidazole, sodium chloride, Tris-HCl, glycerol, EDTA, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	11 (mg/ml)
2	1	drop	Tris-HCl	20 (mM)	pH7.8
3	1	drop		200 (mM)
4	1	drop	dithiothreitol	5 (mM)
5	1	drop	EDTA	2.5 (mM)	pH8.0
6	1	drop	glycerol	5 (%(v/v))
7	1	reservoir	imidazole	50 (mM)	pH7.2
8	1	reservoir	isopropanol	10 (%(v/v))