1R20

Crystal structure of the ligand-binding domains of the heterodimer EcR/USP bound to the synthetic agonist BYI06830

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	110
Detector technology	CCD
Collection date	2002-03-12
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9393
Spacegroup name	P 3 2 1
Unit cell lengths	149.429, 149.429, 61.058
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.000 - 3.000
R-factor	0.244
Rwork	0.244
R-free	0.28900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	21.100 *
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]	15.000	3.070
High resolution limit [Å]	3.000	3.000
Rmerge	0.072 *	0.355 *
Total number of observations	127854 *
Number of reflections	15421
Completeness [%]	95.3	85.6
Redundancy	8.3 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	24 *	PEG 1000, PEG 8000, MgCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	8 *	24 *	PEG 1000, PEG 8000, MgCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris	25 (mM)	pH8.0
10	1	reservoir	HEPES	0.1 (M)	pH7.5
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	PEG1000	10 (%)
8	1	reservoir	PEG8000	10 (%)
9	1	reservoir		0.3 (M)