2JYM

Solution structure of stem-loop alpha of the hepatitis B virus post-transcriptional regulatory element

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1mM [U-100% 13C; U-100% 15N] RNA, 10mM potassium phosphate, 40mM potassium chloride, 0. mM EDTA	90% H2O/10% D2O	50	6.2	ambient atm	283
2	2D 1H-13C HSQC	1mM [U-100% 13C; U-100% 15N] RNA, 10mM potassium phosphate, 40mM potassium chloride, 0. mM EDTA	90% H2O/10% D2O	50	6.2	ambient atm	293
3	2D 1H-13C HSQC	1mM [U-100% 13C; U-100% 15N] RNA, 10mM potassium phosphate, 40mM potassium chloride, 0.2mM EDTA	99% D2O	50	6.2	ambient atm	293
4	2D 1H-1H NOESY	1mM [U-100% 13C; U-100% 15N] RNA, 10mM potassium phosphate, 40mM potassium chloride, 0. mM EDTA	90% H2O/10% D2O	50	6.2	ambient atm	283
5	3D 1H-13C NOESY	1mM [U-100% 13C; U-100% 15N] RNA, 10mM potassium phosphate, 40mM potassium chloride, 0.2mM EDTA	99% D2O	50	6.2	ambient atm	293
6	3D HCCH-TOCSY	1mM [U-100% 13C; U-100% 15N] RNA, 10mM potassium phosphate, 40mM potassium chloride, 0.2mM EDTA	99% D2O	50	6.2	ambient atm	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	750

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing, force field-based em	structure calculation, energy minimisation	CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.0	Guntert, Mumenthaler and Wuthrich
2	peak picking	XEASY		Bartels et al.
3	chemical shift assignment	XEASY		Bartels et al.
4	processing	VNMR		Varian
5	collection	VNMR		Varian
6	refinement	OPAL		Luginbuhl, Guntert, Billeter and Wuthrich
7	collection	OPAL		Luginbuhl, Guntert, Billeter and Wuthrich

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.