Experiment: 2KOC

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.7mM [U-100% 13C; U-100% 15N] 14-MER RNA-1, 20mM potassium phosphate-2, 0.4mM EDTA-3	90% H2O/10% D2O	20	6.4	ambient atm	298
2	2D 1H-13C HSQC	0.7mM [U-100% 13C; U-100% 15N] 14-MER RNA-1, 20mM potassium phosphate-2, 0.4mM EDTA-3	90% H2O/10% D2O	20	6.4	ambient atm	298
3	2D 1H-1H NOESY	0.7mM [U-100% 13C; U-100% 15N] 14-MER RNA-1, 20mM potassium phosphate-2, 0.4mM EDTA-3	90% H2O/10% D2O	20	6.4	ambient atm	298
4	2D 1H-1H NOESY	0.7mM [U-100% 13C; U-100% 15N] 14-MER RNA-1, 20mM potassium phosphate-2, 0.4mM EDTA-3	90% H2O/10% D2O	20	6.4	ambient atm	278
5	3D 1H-13C-31P HCP	0.7mM [U-100% 13C; U-100% 15N] 14-MER RNA-1, 20mM potassium phosphate-2, 0.4mM EDTA-3	90% H2O/10% D2O	20	6.4	ambient atm	298
6	2D 1H-15N IPAP HSQC	0.7mM [U-100% 13C; U-100% 15N] 14-MER RNA-1, 20mM potassium phosphate-2, 0.4mM EDTA-3	90% H2O/10% D2O	20	6.4	ambient atm	298
7	2D 1H-15N IPAP HSQC	0.7mM [U-100% 13C; U-100% 15N] 14-MER RNA-1, 20mM potassium phosphate-2, 0.4mM EDTA-3	90% H2O/10% D2O	20	6.4	ambient atm	298
8	2D 1H-13C IPAP HSQC	0.7mM [U-100% 13C; U-100% 15N] 14-MER RNA-1, 20mM potassium phosphate-2, 0.4mM EDTA-3	90% H2O/10% D2O	20	6.4	ambient atm	298
9	2D 1H-13C IPAP HSQC	0.7mM [U-100% 13C; U-100% 15N] 14-MER RNA-1, 20mM potassium phosphate-2, 0.4mM EDTA-3	90% H2O/10% D2O	20	6.4	ambient atm	298
10	3D HCC-TOCSY-CCH-E.COSY	0.7mM [U-100% 13C; U-100% 15N] 14-MER RNA-1, 20mM potassium phosphate-2, 0.4mM EDTA-3	90% H2O/10% D2O	20	6.4	ambient atm	298
11	3D 1H-13C HC(C)H-TOCSY	0.7mM [U-100% 13C; U-100% 15N] 14-MER RNA-1, 20mM potassium phosphate-2, 0.4mM EDTA-3	90% H2O/10% D2O	20	6.4	ambient atm	298
12	2D 1H-13C G-HCCH	0.7mM [U-100% 13C; U-100% 15N] 14-MER RNA-1, 20mM potassium phosphate-2, 0.4mM EDTA-3	90% H2O/10% D2O	20	6.4	ambient atm	298
13	2D 1H-13C CT-TROSY	0.7mM [U-100% 13C; U-100% 15N] 14-MER RNA-1, 20mM potassium phosphate-2, 0.4mM EDTA-3	90% H2O/10% D2O	20	6.4	ambient atm	298
14	3D 1H-13C-31P G-HCP	0.7mM [U-100% 13C; U-100% 15N] 14-MER RNA-1, 20mM potassium phosphate-2, 0.4mM EDTA-3	90% H2O/10% D2O	20	6.4	ambient atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	700
3	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker Biospin
2	processing	TopSpin	2.1	Bruker Biospin
3	data analysis	Sparky	3.113	Goddard
4	chemical shift assignment	Sparky	3.113	Goddard
5	peak picking	Sparky	3.113	Goddard
6	structure solution	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
7	refinement	ARIA	1.2	Linge, O'Donoghue and Nilges

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.