1R1K

Crystal structure of the ligand-binding domains of the heterodimer EcR/USP bound to ponasterone A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	110
Detector technology	CCD
Collection date	2002-09-28
Detector	MARRESEARCH
Wavelength(s)	0.9798
Spacegroup name	P 31 2 1
Unit cell lengths	57.401, 57.401, 302.696
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.900
R-factor	0.243
Rwork	0.243
R-free	0.30400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Vitamin D receptor PDB entry 1DB1
RMSD bond length	0.011
RMSD bond angle	20.900 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.970
High resolution limit [Å]	2.900	2.900
Rmerge	0.052 *	0.380 *
Total number of observations	129598 *
Number of reflections	13703
Completeness [%]	99.5	97.9
Redundancy	9.5 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8 *	24 *	PEG 4000, ammonium sulfate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris	25 (mM)	pH8.0
2	1	drop		100 (mM)
3	1	drop		100 (mM)
4	1	drop	CHAPS	4 (mM)
5	1	drop	glycerol	2 (%(v/v))
6	1	drop	protein	4-6 (mg/ml)
7	1	reservoir	PEG4000	30 (%)
8	1	reservoir	ammonium sulfate	0.2 (M)
9	1	reservoir	sodium citrate	0.1 (M)	pH5.6