2LBS

Solution structure of double-stranded RNA binding domain of S. cerevisiae RNase III (Rnt1p) in complex with AAGU tetraloop hairpin

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8-1 mM [U-100% 13C; U-100% 15N] protein, 1-2 mM DNA/RNA hybrid	90% H2O/10% D2O	0.15	6.5	ambient	298
2	2D 1H-1H TOCSY	0.8-1 mM protein, 1-2 mM [U-100% 13C; U-100% 15N] DNA/RNA hybrid	100% D2O	0.15	6.5	ambient	298
3	2D 1H-1H NOESY	0.8-1 mM protein, 1-2 mM [U-100% 13C; U-100% 15N] DNA/RNA hybrid	90% H2O/10% D2O	0.15	6.5	ambient	298
4	3D CBCA(CO)NH	0.8-1 mM [U-100% 13C; U-100% 15N] protein, 1-2 mM DNA/RNA hybrid	90% H2O/10% D2O	0.15	6.5	ambient	298
5	3D HNCACB	0.8-1 mM [U-100% 13C; U-100% 15N] protein, 1-2 mM DNA/RNA hybrid	90% H2O/10% D2O	0.15	6.5	ambient	298
6	3D HCCH-TOCSY	0.8-1 mM [U-100% 13C; U-100% 15N] protein, 1-2 mM DNA/RNA hybrid	100% D2O	0.15	6.5	ambient	298
7	3D HCCH-COSY	0.8-1 mM [U-100% 13C; U-100% 15N] protein, 1-2 mM DNA/RNA hybrid	100% D2O	0.15	6.5	ambient	298
8	3D 1H-15N NOESY	0.8-1 mM [U-100% 13C; U-100% 15N] protein, 1-2 mM DNA/RNA hybrid	90% H2O/10% D2O	0.15	6.5	ambient	298
9	3D 1H-13C NOESY	0.8-1 mM [U-100% 13C; U-100% 15N] protein, 1-2 mM DNA/RNA hybrid	100% D2O	0.15	6.5	ambient	298
10	2D 1H-1H COSY	0.8-1 mM protein, 1-2 mM [U-100% 13C; U-100% 15N] DNA/RNA hybrid	100% D2O	0.15	6.5	ambient	298
11	2D FILTERED/EDITED NOESY	0.8-1 mM protein, 1-2 mM [U-100% 13C; U-100% 15N] DNA/RNA hybrid	100% D2O	0.15	6.5	ambient	298
12	2D 1H-15N HSQC IPAP	0.8-1 mM [U-100% 13C; U-100% 15N] protein, 1-2 mM DNA/RNA hybrid	90% H2O/10% D2O	0.15	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	500

NMR Refinement
Method	Details	Software
torsion angle dynamics		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	16
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH	2.24	Schwieters, Kuszewski, Tjandra and Clore
2	refinement	X-PLOR NIH	2.24	Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	NMRView	5.2.2	Johnson, One Moon Scientific
4	data analysis	NMRView	5.2.2	Johnson, One Moon Scientific
5	peak picking	NMRView	5.2.2	Johnson, One Moon Scientific
6	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	data analysis	TALOS		Cornilescu, Delaglio and Bax
8	collection	TopSpin	2.0	Bruker Biospin
9	collection	XwinNMR		Bruker Biospin
10	data analysis	ProcheckNMR		Laskowski and MacArthur

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.