2HNS

Structure of the AAGU tetraloop

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1mM RNA, 10mM phosphate buffer pH 6.4, 90% H2O, 10% D2O	90% H2O/10% D2O	10mM sodium phosphate	6.4	ambient	288
2	2D NOESY	1mM RNA; 10mM phosphate buffer pH 6.4	100% D2O	10mM sodium phosphate	6.4	ambient	303
3	2D TOCSY	1mM RNA; 10mM phosphate buffer pH 6.4	100% D2O	10mM sodium phosphate	6.4	ambient	303
4	DQF-COSY	1mM RNA; 10mM phosphate buffer pH 6.4	100% D2O	10mM sodium phosphate	6.4	ambient	303
5	2D HMQC	1mM RNA A-15N,13C; 10mM phosphate buffer pH 6.4	100% D2O	10mM sodium phosphate	6.4	ambient	303
6	3D HCCH-TOCSY	1mM RNA A-15N,13C; 10mM phosphate buffer pH 6.4	100% D2O	10mM sodium phosphate	6.4	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	800
2	Bruker	DRX	600
3	Varian	INOVA	500

NMR Refinement
Method	Details	Software
simulated annealing		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.1
2	data analysis	Gifa	4.0	M.A. DELSUC
3	data analysis	Sparky	3.110
4	structure solution	CNS	1.1	BRUNGER A
5	refinement	CNS	1.1	BRUNGER A

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.