1A84

NMR SOLUTION STRUCTURE OF A DNA DODECAMER DUPLEX CONTAINING A CIS-DIAMMINEPLATINUM(II) D(GPG) INTRASTRAND CROSS-LINK, THE MAJOR ADDUCT OF THE ANTICANCER DRUG CISPLATIN, 1 STRUCTURE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D1HNOESY	D2O/H2O		100 mM NACL	6.9	1 atm	288
2	TOCSY	D2O/H2O		100 mM NACL	6.9	1 atm	288
3	PECOSY	D2O/H2O		100 mM NACL	6.9	1 atm	288

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	FRANCIS BITTER MAGNET LAB CUSTOM BUILT	FBML 750	750

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

NMR Ensemble Information
Conformer Selection Criteria	LEAST RESTRAINT VIOLATION
Conformers Calculated Total Number	1
Conformers Submitted Total Number	1

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING 2D 1H-1H NMR SPECTROSCOPY IN BOTH D2O AND H2O SOLUTIONS

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

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.