Experiment: 6GN4

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	0.5 mM tc-DNA/tc-DNA, 50 mM NaCl, 10 mM NaH2PO4	100% D2O	NaCl 50 mM, NaH2PO4 10 mM	7.05	1 atm	298	Bruker AVANCE II 700
2	2D DQF-COSY	0.5 mM tc-DNA/tc-DNA, 50 mM NaCl, 10 mM NaH2PO4	100% D2O	NaCl 50 mM, NaH2PO4 10 mM	7.05	1 atm	298	Bruker AVANCE II 700
3	2D 1H-1H TOCSY	0.5 mM tc-DNA/tc-DNA, 50 mM NaCl, 10 mM NaH2PO4	100% D2O	NaCl 50 mM, NaH2PO4 10 mM	7.05	1 atm	298	Bruker AVANCE II 700
4	2D 1H-13C HSQC	0.5 mM tc-DNA/tc-DNA, 50 mM NaCl, 10 mM NaH2PO4	100% D2O	NaCl 50 mM, NaH2PO4 10 mM	7.05	1 atm	298	Bruker AVANCE II 700
5	2D 1H-1H NOESY	0.5 mM tc-DNA/tc-DNA, 50 mM NaCl, 10 mM NaH2PO4	90% H2O/10% D2O	NaCl 50 mM, NaH2PO4 10 mM	7.05	1 atm	283	Bruker AVANCE II 700
6	2D 1H-1H NOESY	0.5 mM tc-DNA/tc-DNA, 50 mM NaCl, 10 mM NaH2PO4	100% D2O	NaCl 50 mM, NaH2PO4 10 mM	7.05	1 atm	283	Bruker AVANCE II 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	700

NMR Refinement
Method	Details	Software
simulated annealing		CNS
simulated annealing		GROMOS

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
5	refinement	GROMOS		van Gunsteren and Berendsen
2	chemical shift assignment	Sparky		Goddard
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.