1EXX

ENANTIOMER DISCRIMINATION ILLUSTRATED BY CRYSTAL STRUCTURES OF THE HUMAN RETINOIC ACID RECEPTOR HRARGAMMA LIGAND BINDING DOMAIN: THE COMPLEX WITH THE INACTIVE S-ENANTIOMER BMS270395.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID13
Synchrotron site	ESRF
Beamline	ID13
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-04-27
Detector	MARRESEARCH
Spacegroup name	P 41 21 2
Unit cell lengths	59.849, 59.849, 155.615
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	6.000 - 1.670
R-factor	0.181
Rwork	0.179
R-free	0.24300
RMSD bond length	0.009
RMSD bond angle	1.451 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.700
High resolution limit [Å]	1.670	1.670
Rmerge	0.038	0.315
Total number of observations	165142 *
Number of reflections	33233
<I/σ(I)>	33.1
Completeness [%]	98.2	97.9
Redundancy	4.97	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	17 *	sodium acetate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K
1	VAPOR DIFFUSION, HANGING DROP	7	17 *	sodium acetate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K