3FUG

Crystal Structure of the Retinoid X Receptor Ligand Binding Domain Bound to the Synthetic Agonist 3-[4-Hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-phenyl]acrylic Acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-13
Detector	ADSC QUANTUM 210
Wavelength(s)	0.934
Spacegroup name	P 43 21 2
Unit cell lengths	65.763, 65.763, 110.857
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.530 - 2.000
R-factor	0.207
Rwork	0.205
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mvc
RMSD bond length	0.010
RMSD bond angle	1.166
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.530	32.840	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.077	0.031	0.377
Total number of observations		3071	15043
Number of reflections	17071
<I/σ(I)>		17	2
Completeness [%]	99.9	97	100
Redundancy	6	4.9	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	20% PEG 4000, 0.1M TRIS, 1M AMMONIUM ACETATE, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K