1FJ5

TAMOXIFEN-DNA ADDUCT

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	annealed modified duplex, 100 mM NaCl, 5mM phosphate	H2O	100 mM NaCl, 5mM phosphate	6.8	1 atm	273
2	2D NOESY	annealed modified duplex, 100 mM NaCl, 5mM phosphate	D2O	100 mM NaCl, 5mM phosphate	6.8	1 atm	293
3	TOCSY	annealed modified duplex, 100 mM NaCl, 5mM phosphate	D2O	100 mM NaCl, 5mM phosphate	6.8	1 atm	293
4	COSY	annealed modified duplex, 100 mM NaCl, 5mM phosphate	D2O	100 mM NaCl, 5mM phosphate	6.8	1 atm	293

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

NMR Refinement
Method	Details	Software
simulated annealing with torsion space molecular dynamics		VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with favorable non-bond energy
Conformers Calculated Total Number	40
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	98.0	Varian
2	structure solution	X-PLOR	3.814	Brunger
3	refinement	X-PLOR	3.814	Brunger

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.