Experiment: 2LDL

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1-2 mM RNA (27-MER), 0.5-1 mM [U-100% 15N] RNA (27-MER), 0.5-1 mM [U-100% 13C] RNA (27-MER), 0.5-1 mM [U-2H] RNA (27-MER), 120 mM potassium chloride, 20 mM potassium phosphate, 10 mM cacodylate, 0.5 mM EDTA	100% D2O	150	5.5	ambient	303
2	2D HNN-COSY	1-2 mM RNA (27-MER), 0.5-1 mM [U-100% 15N] RNA (27-MER), 0.5-1 mM [U-100% 13C] RNA (27-MER), 0.5-1 mM [U-2H] RNA (27-MER), 120 mM potassium chloride, 20 mM potassium phosphate, 10 mM cacodylate, 0.5 mM EDTA	100% D2O	150	5.5	ambient	303
3	2D 1H-1H NOESY	1-2 mM RNA (27-MER), 0.5-1 mM [U-100% 15N] RNA (27-MER), 0.5-1 mM [U-100% 13C] RNA (27-MER), 0.5-1 mM [U-2H] RNA (27-MER), 120 mM potassium chloride, 20 mM potassium phosphate, 10 mM cacodylate, 0.5 mM EDTA	100% D2O	150	5.5	ambient	303
4	2D 1H-1H TOCSY	1-2 mM RNA (27-MER), 0.5-1 mM [U-100% 15N] RNA (27-MER), 0.5-1 mM [U-100% 13C] RNA (27-MER), 0.5-1 mM [U-2H] RNA (27-MER), 120 mM potassium chloride, 20 mM potassium phosphate, 10 mM cacodylate, 0.5 mM EDTA	100% D2O	150	5.5	ambient	303
5	2D 1H-13C HMQC	1-2 mM RNA (27-MER), 0.5-1 mM [U-100% 15N] RNA (27-MER), 0.5-1 mM [U-100% 13C] RNA (27-MER), 0.5-1 mM [U-2H] RNA (27-MER), 120 mM potassium chloride, 20 mM potassium phosphate, 10 mM cacodylate, 0.5 mM EDTA	100% D2O	150	5.5	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	850
2	Bruker	AVANCE	600
3	Bruker	DMX	500

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	256
Conformers Submitted Total Number	12
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	chemical shift assignment	NMRView		Johnson, One Moon Scientific
3	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.