1M13

Crystal Structure of the Human Pregane X Receptor Ligand Binding Domain in Complex with Hyperforin, a Constituent of St. John's Wort

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-10-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	91.372, 91.372, 85.645
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 2.150
R-factor	0.212
Rwork	0.212
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	21.000 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.057 *	0.377 *
Total number of observations	107452 *
Number of reflections	20273
<I/σ(I)>	16	4.7
Completeness [%]	99.4	100
Redundancy	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8 *	22 *	isopropanol, tris-HCl, sodium chloride, glycerol, EDTA, DTT, sodium azide, pH 7.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	drop	Tris-HCl	20 (mM)	pH7.80
3	1	drop		250 (mM)
4	1	drop	glycerol	5 (%(v/v))
5	1	drop	dithiothreitol	5 (mM)
6	1	drop	EDTA	2.5 (mM)
7	1	reservoir	imidazole	50 (mM)	pH7.6
8	1	reservoir	2-propanol	12 (%)