Experiment: 2LUB

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 15N] RNA (37-MER), 50 mM potassium chloride, 25 mM potassium phosphate	90% H2O/10% D2O	75	6.2	ambient	278
2	2D HNN-COSY	1 mM [U-100% 15N] RNA (37-MER), 50 mM potassium chloride, 25 mM potassium phosphate	90% H2O/10% D2O	75	6.2	ambient	278
3	2D 1H-1H NOESY	1 mM [U-100% 15N] RNA (37-MER), 50 mM potassium chloride, 25 mM potassium phosphate	90% H2O/10% D2O	75	6.2	ambient	278
4	3D 1H-15N NOESY	1 mM [U-100% 15N] RNA (37-MER), 50 mM potassium chloride, 25 mM potassium phosphate	90% H2O/10% D2O	75	6.2	ambient	278
5	2D 1H-15N CPMG-NOESY	1 mM [U-100% 15N] RNA (37-MER), 50 mM potassium chloride, 25 mM potassium phosphate	90% H2O/10% D2O	75	6.2	ambient	278
6	2D 1H-13C HSQC	1 mM [U-100% 15N] RNA (37-MER), 50 mM potassium chloride, 25 mM potassium phosphate	100% D2O	75	6.2	ambient	298
7	2D 1H-1H NOESY	1 mM [U-100% 15N] RNA (37-MER), 50 mM potassium chloride, 25 mM potassium phosphate	100% D2O	75	6.2	ambient	298
8	2D DQF-COSY	1 mM [U-100% 15N] RNA (37-MER), 50 mM potassium chloride, 25 mM potassium phosphate	100% D2O	75	6.2	ambient	298
9	2D 1H-1H TOCSY	1 mM [U-100% 15N] RNA (37-MER), 50 mM potassium chloride, 25 mM potassium phosphate	100% D2O	75	6.2	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	900
2	Bruker	Avance	800
3	Bruker	Avance	700
4	Bruker	Avance	600

NMR Refinement
Method	Details	Software
simulated annealing, energy minimization		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	ARIA	1.2	Linge, O'Donoghue and Nilges
2	collection	TOPSPIN	2.1	Bruker Biospin
3	processing	TOPSPIN	2.1	Bruker Biospin
4	data analysis	SPARKY	3.113	Goddard
5	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read

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.