1N8C | pdb_00001n8c

Solution Structure of a Cis-Opened (10R)-N6-Deoxyadenosine Adduct of (9S,10R)-(9,10)-Epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a DNA Duplex

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1 mM Duplex: 20 mM sodium phosphate (pH 6.7); 56 mM NaCl; 50 uM sodium azide	99.96% D2O	100 mM	6.7	ambient	288
2	2D NOESY	1 mM Duplex: 20 mM sodium phosphate (pH 6.7); 56 mM NaCl; 50 uM sodium azide	90% H2O/10% D2O	100 mM	6.7	ambient	278
3	2D TOCSY	1 mM Duplex: 20 mM sodium phosphate (pH 6.7); 56 mM NaCl; 50 uM sodium azide	99.96% D2O	100 mM	6.7	ambient	288
4	2D ROESY	1 mM Duplex: 20 mM sodium phosphate (pH 6.7); 56 mM NaCl; 50 uM sodium azide	99.96% D2O	100 mM	6.7	ambient	288
5	Exchange-Only	1 mM Duplex: 20 mM sodium phosphate (pH 6.7); 56 mM NaCl; 50 uM sodium azide	99.96% D2O	100 mM	6.7	ambient	288

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	750
2	Varian	UNITYPLUS	600

NMR Ensemble Information
Conformer Selection Criteria	10 structures and their minimized average were deposited
Conformers Calculated Total Number	11
Conformers Submitted Total Number	11
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	6.1
2	data analysis	VNMR	6.1
3	iterative matrix relaxation	MORASS	2.51	D.G.Gorenstein, et al. UTMB
4	refinement	Amber	5.0, 6.0, and 7.0	PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM,FERGUSON,SEIBEL,SINGH,WEINER,KOLLMAN

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 R01GM157729.