2LZK

NMR solution structure of an N2-guanine DNA adduct derived from the potent tumorigen dibenzo[a,l]pyrene: Intercalation from the minor groove with ruptured Watson-Crick base pairing

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	1.5 mM DNA duplex, 10 mM sodium phosphate, 100 mM sodium chloride, 0.025 uM DSS	100% D2O		6.8
2	2D 1H-1H TOCSY	1.5 mM DNA duplex, 10 mM sodium phosphate, 100 mM sodium chloride, 0.025 uM DSS	100% D2O		6.8
3	2D 1H-1H NOESY	1.5 mM DNA duplex, 10 mM sodium phosphate, 100 mM sodium chloride, 0.025 uM DSS	90% H2O/10% D2O		6.8

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
molecular dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	500
Conformers Submitted Total Number	5
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	TopSpin		Bruker Biospin
2	collection	TopSpin		Bruker Biospin
3	data analysis	Sparky		Goddard
4	chemical shift assignment	Sparky		Goddard
5	refinement	Amber		Case, D.A., et al.

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.