4JYI

Crystal structure of RARbeta LBD in complex with selective partial agonist BMS641 [3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-05
Detector	ADSC QUANTUM 4
Wavelength(s)	0.93300
Spacegroup name	P 21 21 21
Unit cell lengths	58.520, 84.240, 109.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.302 - 1.900
R-factor	0.198
Rwork	0.197
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.895
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.060	48.060	2.020
High resolution limit [Å]	1.900	5.670	1.900
Number of reflections	42959
<I/σ(I)>	20.16	49.4	3.33
Completeness [%]	99.2	97.4	96.1
Redundancy	4.7	4.4	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	291	200 mM Tri Sodium Citrate pH 5.5, 25% PEG 4000, VAPOR DIFFUSION, temperature 291K