Experiment: 2RQJ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	1mM RNA-1, 10mM potassium phosphate-2, 100mM potassium chloride-3, 0.01mM DSS-4, 3mM sodium azide-5	95% H2O/5% D2O	0.1	6.2	ambient atm	278
2	2D 1H-1H NOESY	1mM RNA-1, 10mM potassium phosphate-2, 100mM potassium chloride-3, 0.01mM DSS-4, 3mM sodium azide-5	95% H2O/5% D2O	0.1	6.2	ambient atm	303
3	2D 1H-1H NOESY	1mM RNA-6, 10mM potassium phosphate-7, 100mM potassium chloride-8, 0.01mM DSS-9, 3mM sodium azide-10, 95% H2O/5% D2O	100% D2O	0.1	6.2	ambient atm	303
4	2D 1H-1H TOCSY	1mM RNA-1, 10mM potassium phosphate-2, 100mM potassium chloride-3, 0.01mM DSS-4, 3mM sodium azide-5	95% H2O/5% D2O	0.1	6.2	ambient atm	303
5	2D 1H-1H TOCSY	1mM RNA-6, 10mM potassium phosphate-7, 100mM potassium chloride-8, 0.01mM DSS-9, 3mM sodium azide-10, 95% H2O/5% D2O	100% D2O	0.1	6.2	ambient atm	303
6	2D DQF-COSY	1mM RNA-6, 10mM potassium phosphate-7, 100mM potassium chloride-8, 0.01mM DSS-9, 3mM sodium azide-10, 95% H2O/5% D2O	100% D2O	0.1	6.2	ambient atm	303
7	2D 1H-13C HSQC	1mM RNA-6, 10mM potassium phosphate-7, 100mM potassium chloride-8, 0.01mM DSS-9, 3mM sodium azide-10, 95% H2O/5% D2O	100% D2O	0.1	6.2	ambient atm	303
8	JRHMBC	1mM RNA-1, 10mM potassium phosphate-2, 100mM potassium chloride-3, 0.01mM DSS-4, 3mM sodium azide-5	95% H2O/5% D2O	0.1	6.2	ambient atm	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	800
2	Bruker	DRX	600

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	9
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH	2.20	Schwieters, Kuszewski, Tjandra and Clore
2	collection	XwinNMR		Bruker Biospin
3	collection	TopSpin		Bruker Biospin
4	chemical shift assignment	Sparky		Goddard
5	peak picking	Sparky		Goddard
6	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	chemical shift assignment	PIPP		Garrett
8	peak picking	PIPP		Garrett
9	refinement	X-PLOR NIH	2.20	Schwieters, Kuszewski, Tjandra and Clore

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.