1B6Y

3,N4-ETHENO-2'-DEOXYCYTIDINE OPPOSITE ADENINE IN AN 11-MER DUPLEX, SOLUTION STRUCTURE FROM NMR AND MOLECULAR DYNAMICS, 2 STRUCTURES

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	NOESY				6.9		298
2	COSY				6.9		298
3	DQF-COSY				6.9		298

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

NMR Refinement
Method	Details	Software
RESTRAINED MOLECULAR DYNAMICS SIMULATIONS	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number	2
Conformers Submitted Total Number	2

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING 2D PROTON NMR FOLLOWED BY DISTANCE RESTRAINED MOLECULAR DYNAMICS SIMULATIONS, AND FURTHER REFINED USING THE FULL RELAXATION MATRIX BACK CALCULATION APPROACH.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	3.1	BRUNGER
2	structure solution	Felix
3	structure solution	X-PLOR

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.