5Z80

Solution structure for the 1:1 complex of a platinum(II)-based tripod bound to a hybrid-1 human telomeric G-quadruplex

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	1.0 mM G-quadruplex DNA (26-MER), 1.0 mM Pt-tripod, 70 mM potassium chloride, 25 mM potassium phosphate	90% H2O/10% D2O	95 mM	7.0	AMBIENT MBAR mbar	298	Bruker AVIII 700
2	2D 1H-1H TOCSY	1.0 mM G-quadruplex DNA (26-MER), 1.0 mM Pt-tripod, 70 mM potassium chloride, 25 mM potassium phosphate	90% H2O/10% D2O	95 mM	7.0	AMBIENT MBAR mbar	298	Bruker AVIII 700
3	2D 1H-1H COSY	1.0 mM G-quadruplex DNA (26-MER), 1.0 mM Pt-tripod, 70 mM potassium chloride, 25 mM potassium phosphate	90% H2O/10% D2O	95 mM	7.0	AMBIENT MBAR mbar	298	Bruker AVIII 700
4	2D 1H-1H NOESY	1.0 mM G-quadruplex DNA (26-MER), 1.0 mM Pt-tripod, 70 mM potassium chloride, 25 mM potassium phosphate	90% H2O/10% D2O	95 mM	7.0	AMBIENT MBAR mbar	288	Bruker AVIII 600
5	2D 1H-1H TOCSY	1.0 mM G-quadruplex DNA (26-MER), 1.0 mM Pt-tripod, 70 mM potassium chloride, 25 mM potassium phosphate	90% H2O/10% D2O	95 mM	7.0	AMBIENT MBAR mbar	288	Bruker AVIII 600
6	2D 1H-1H COSY	1.0 mM G-quadruplex DNA (26-MER), 1.0 mM Pt-tripod, 70 mM potassium chloride, 25 mM potassium phosphate	90% H2O/10% D2O	95 mM	7.0	AMBIENT MBAR mbar	288	Bruker AVIII 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVIII	600
2	Bruker	AVIII	700

NMR Refinement
Method	Details	Software
simulated annealing		SPARKY
DGSA-distance geometry simulated annealing		X-PLOR
molecular dynamics		DISCOVER

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	TOPSPIN		Bruker Biospin
2	chemical shift assignment	SPARKY		Goddard
3	structure calculation	X-PLOR		Brunger
4	peak picking	SPARKY		Goddard
5	refinement	X-PLOR		Brunger
6	refinement	DISCOVER		Accelrys Software Inc.

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.