4JYG

Crystal structure of RARbeta LBD in complex with agonist BMS411 [4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]amino}benzoic acid]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-01
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979759
Spacegroup name	P 21 21 21
Unit cell lengths	58.240, 84.830, 108.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.500 - 2.350
R-factor	0.2016
Rwork	0.199
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.835
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]	48.030	48.030	2.480
High resolution limit [Å]	2.350	6.950	2.350
Number of reflections	22384
<I/σ(I)>	19.59	54.97	3.79
Completeness [%]	97.1	96.3	85.2
Redundancy	4.6	4.4	3.5

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