Experiment: 2KE6

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	1.0mM K10 RNA; 95% H2O/5% D2O	95% H2O/5% D2O	0.01	6.0	ambient	298
2	2D 1H-1H NOESY	1.0mM K10 RNA; 100% D2O	100% D2O	0.01	6.0	ambient	298
3	2D 1H-1H TOCSY	1.0mM K10 RNA; 100% D2O	100% D2O	0.01	6.0	ambient	298
4	2D DQF-COSY	1.0mM K10 RNA; 100% D2O	100% D2O	0.01	6.0	ambient	298
5	2D HP COSY	1.0mM K10 RNA; 100% D2O	100% D2O	0.01	6.0	ambient	298
6	2D 1H-1H NOESY	1.0mM K10 RNA; 95% H2O/5% D2O	95% H2O/5% D2O	0.01	6.0	ambient	298
7	2D 1H-1H NOESY	1.0mM K10 RNA; 100% D2O	100% D2O	0.01	6.0	ambient	298
8	2D HNN COSY	0.8mM [U-99% 13C; U-99% 15N] K10 RNA; 5% D2O	95% H2O/5% D2O	0.01	6.0	ambient	298
9	3D HCCH-TOCSY	0.8mM [U-99% 13C; U-99% 15N] K10 RNA; 100% D2O	100% D2O	0.01	6.0	ambient	298
10	3D HCCH-COSY	0.8mM [U-99% 13C; U-99% 15N] K10 RNA; 100% D2O	100% D2O	0.01	6.0	ambient	298
11	3D 13C NOESY-HSQC	0.8mM [U-99% 13C; U-99% 15N] K10 RNA; 100% D2O	100% D2O	0.01	6.0	ambient	298
12	3D HCP	0.8mM [U-99% 13C; U-99% 15N] K10 RNA; 100% D2O	100% D2O	0.01	6.0	ambient	298
13	3D 13C HMQC TOCSY	0.8mM [U-99% 13C; U-99% 15N] K10 RNA; 100% D2O	100% D2O	0.01	6.0	ambient	298
14	2D 13C CT-TROSY	0.8mM [U-99% 13C; U-99% 15N] K10 RNA; 100% D2O	100% D2O	0.01	6.0	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing, restrained molecular dynamics with RDCs		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	12
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	STRUCTURE WAS DETERMINED USING TRIPLE RESONANCE, MULTIDIMENSIONAL NMR SPECTROSCOPY AND TROSY-TYPE EXPERIMENTS TO MEASURE RESIDUAL DIPOLAR COUPLINGS

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	TopSpin		Bruker Biospin
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard
5	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
6	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.