1EXA

ENANTIOMER DISCRIMINATION ILLUSTRATED BY CRYSTAL STRUCTURES OF THE HUMAN RETINOIC ACID RECEPTOR HRARGAMMA LIGAND BINDING DOMAIN: THE COMPLEX WITH THE ACTIVE R-ENANTIOMER BMS270394.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-06-03
Detector	MARRESEARCH
Spacegroup name	P 41 21 2
Unit cell lengths	59.672, 59.672, 155.545
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.590
Rwork	0.209
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lbd
RMSD bond length	0.012
RMSD bond angle	1.078 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.620
High resolution limit [Å]	1.590	1.590
Rmerge	0.044	0.308 *
Total number of observations	131831 *
Number of reflections	37688
<I/σ(I)>	27	3
Completeness [%]	97.2	91.2
Redundancy	3.5	2.5

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