1RXR

HIGH RESOLUTION SOLUTION STRUCTURE OF THE RETINOID X RECEPTOR DNA BINDING DOMAIN, NMR, 20 STRUCTURE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	CBCA(CO)NH	WATER		120	6.6	AMBIENT	300
2	HBHA(CBCACO)NH	WATER		120	6.6	AMBIENT	300
3	CBCANH	WATER		120	6.6	AMBIENT	300
4	C(CO)NH-TOCSY	WATER		120	6.6	AMBIENT	300
5	HCCH-COSY	WATER		120	6.6	AMBIENT	300
6	HCCH-TOCSY	WATER		120	6.6	AMBIENT	300
7	13C-EDITED NOESY	WATER		120	6.6	AMBIENT	300
8	15N-EDITED NOESY	WATER		120	6.6	AMBIENT	300
9	15N-EDITED TOCSY	WATER		120	6.6	AMBIENT	300
10	HNHA	WATER		120	6.6	AMBIENT	300
11	HNHB	WATER		120	6.6	AMBIENT	300
12	HACAHB-COSY	WATER		120	6.6	AMBIENT	300
13	13C-13CO	WATER		120	6.6	AMBIENT	300
14	13C-15N SPIN ECHO DIFFERENCE CT-HSQC	WATER		120	6.6	AMBIENT	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	500
2	Bruker	DMX	600

NMR Refinement
Method	Details	Software
DISTANCE GEOMETRY AND RESTRAINED MOLECULAR DYNAMICS	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE	Amber

NMR Ensemble Information
Conformer Selection Criteria	LOWEST RESTRAINT VIOLATIONS AND AMBER ENERGIES
Conformers Calculated Total Number	83
Conformers Submitted Total Number	20

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY ON 13C, 15N-LABELED RXR-DBD

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber		PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM, FERGUSON,SEIBEL,SINGH,WEINER,KOLLMAN
2	structure solution	SYBYL TRIAD	TRIAD
3	structure solution	DIANA
4	structure solution	Amber

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.