Experiment: 2AHT

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	0.4-0.8mM D6short RNA	99.999% D2O	100mM KCl, 0.01mM EDTA, 0-12mM MgCl2	6.8	1 atm	303
2	2D NOESY	0.4-0.8mM D6short RNA	99.999% D2O	100mM KCl, 0.01mM EDTA, 0-12mM MgCl2	6.8	1 atm	293
3	2D TOCSY	0.4-0.8mM D6short RNA	99.999% D2O	100mM KCl, 0.01mM EDTA, 0-12mM MgCl2	6.8	1 atm	303
4	2D TOCSY	0.4-0.8mM D6short RNA	99.999% D2O	100mM KCl, 0.01mM EDTA, 0-12mM MgCl2	6.8	1 atm	293
5	13C1H HSQC	0.2-1.1mM D6short RNA, fully 13C15N-labeled	99.999% D2O	100mM KCl, 0.01mM EDTA	6.8	1 atm	303
6	15N1H HSQC	0.5mM D6short RNA, fully 13C15N-labeled, 90% H2O, 10% D2O	90% H2O/10% D2O	100mM KCl, 0.01mM EDTA	6.8	1 atm	283
7	2D NOESY	0.4-0.8mM D6short RNA, 90% H2O, 10% D2O	90% H2O/10% D2O	100mM KCl, 0.01mM EDTA, 0-12mM MgCl2	6.8	1 atm	275
8	2D NOESY	0.4-0.8mM D6short RNA, 90% H2O, 10% D2O	90% H2O/10% D2O	100mM KCl, 0.01mM EDTA, 0-12mM MgCl2	6.8	1 atm	283
9	2D NOESY	0.4-0.8mM D6short RNA, 90% H2O, 10% D2O	90% H2O/10% D2O	100mM KCl, 0.01mM EDTA, 0-12mM MgCl2	6.8	1 atm	293
10	HCCH-Tocsy	0.2-1.1mM D6short RNA, fully 13C15N-labeled	99.999% D2O	100mM KCl, 0.01mM EDTA	6.8	1 atm	303
11	HCCH-Cosy	0.2-1.1mM D6short RNA, fully 13C15N-labeled	99.999% D2O	100mM KCl, 0.01mM EDTA	6.8	1 atm	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700
2	Bruker	DRX	500

NMR Refinement
Method	Details	Software
torsion angle molecular dynamics cartesian space simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	magnesium titration from 0-12mM MgCl2, elucidating 4-5 specific metal ion binding sites

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	TopSpin	1.3	Bruker Biospin
2	data analysis	Sparky	3.1	T. D. Goddard and D. G. Kneller
3	structure solution	DYANA	1.5	P. Guntert, C. Mumenthaler, K. Wuthrich
4	refinement	X-PLOR	NIH

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.