4JYH

Crystal structure of RARbeta LBD in complex with selective agonist BMS948 [4-{[(8-phenylnaphthalen-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	2008-10-05
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979754
Spacegroup name	P 21 21 21
Unit cell lengths	58.300, 84.140, 108.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.070 - 2.600
R-factor	0.2226
Rwork	0.220
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.934
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]	47.920	47.920	2.730
High resolution limit [Å]	2.600	7.620	2.600
Number of reflections	16886
<I/σ(I)>	11.6	25.55	3.29
Completeness [%]	98.8	96.3	98.5
Redundancy	3.7	3.2	3.6

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