2RLU

The Three Dimensional Structure of the Moorella thermoacetica Selenocysteine Insertion Sequence RNA Hairpin and its Interaction with the Elongation factor SelB

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	3-5mg SECIS-MT RNA	90% H2O/10% D2O				278
2	2D 1H-1H NOESY	3-5mg SECIS-MT RNA	90% H2O/10% D2O				298
3	2D 1H-1H TOCSY	3-5mg SECIS-MT RNA	100% D2O				298
4	2D 1H-13C HSQC	3-5mg [U-100% 13C; U-100% 15N] SECIS-MT RNA	100% D2O				298
5	2D 1H-15N HSQC	3-5mg [U-100% 13C; U-100% 15N] SECIS-MT RNA	90% H2O/10% D2O				278
6	3D 1H-13C NOESY	3-5mg [U-100% 13C; U-100% 15N] SECIS-MT RNA	100% D2O				298
7	3D 1H-15N NOESY	3-5mg [U-100% 13C; U-100% 15N] SECIS-MT RNA	90% H2O/10% D2O				278
8	3D HCCH-TOCSY	3-5mg [U-100% 13C; U-100% 15N] SECIS-MT RNA	100% D2O				298
9	3D HCCH-COSY	3-5mg [U-100% 13C; U-100% 15N] SECIS-MT RNA	100% D2O				298

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

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the noe lowest energy
Conformers Calculated Total Number	30
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR		Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	peak picking	NMRView		Johnson, One Moon Scientific
5	data analysis	NMRView		Johnson, One Moon Scientific
6	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	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.