1SZY

Solution structure of ITALY1 ("Initiator tRNA Anticodon Loop from Yeast"), an unmodified 21-nt RNA with the sequence of the anticodon stem-loop of yeast initiator tRNA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	S1 NMR buffer; 100mM KCl, 50mM NaCl, 4mM Na cacodylate, 0.2mM EDTA			6.5	ambient	303
2	DQF-COSY	S1 NMR buffer; 100mM KCl, 50mM NaCl, 4mM Na cacodylate, 0.2mM EDTA			6.5	ambient	303
3	13C-1H HSQC	S1 NMR buffer; 100mM KCl, 50mM NaCl, 4mM Na cacodylate, 0.2mM EDTA			6.5	ambient	303
4	TOCSY	S1 NMR buffer; 100mM KCl, 50mM NaCl, 4mM Na cacodylate, 0.2mM EDTA			6.5	ambient	303
5	GE JRSE NOESY	S1 NMR buffer; 100mM KCl, 50mM NaCl, 4mM Na cacodylate, 0.2mM EDTA			6.5	ambient	303
6	31P-1H COSY	S1 NMR buffer; 100mM KCl, 50mM NaCl, 4mM Na cacodylate, 0.2mM EDTA			6.5	ambient	303
7	31P-1H heteroTOCSY	S1 NMR buffer; 100mM KCl, 50mM NaCl, 4mM Na cacodylate, 0.2mM EDTA			6.5	ambient	303
8	31P-1H heteroTOCSY-NOESY	S1 NMR buffer; 100mM KCl, 50mM NaCl, 4mM Na cacodylate, 0.2mM EDTA			6.5	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Yale	homebuilt	490
2	Bruker	AM	500
3	GE	OMEGA	500
4	Varian	UNITY	500
5	Varian	UNITYPLUS	600

NMR Refinement
Method	Details	Software
Distance geometry, simulated annealing	RNA topology and parameters from Rife and Moore, NAR, 1996. Constraints in loop included 128 NOEs, 7 chi dihedrals inferred from NOEs, 20 v0-v4 ribose dihedrals, 8 a and z P dihedrals, 12 b and g P dihedrals and 7 e P dihedrals. Stem was constrained to A-form based on qualitative spectral analysis.	Felix

NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number
Conformers Submitted Total Number	1

Additional NMR Experimental Information
Details	See DCS dissertation p. 61.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	Felix	unknown
2	structure solution	X-PLOR	3.1
3	refinement	X-PLOR	3.1

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.