2RP1

Refined solution structure of the PEMV-1 mRNA pseudoknot, regularized average structure

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-13C NOESY	2 mM [U-100% 13C; U-100% 15N] RNA, 10 mM potassium phosphate, 100 mM potassium chloride, 0.1 mM DSS, 5 mM magnesium chloride	100% D2O		6	ambient	298
2	2D 1H-1H NOESY	2 mM RNA, 10 mM potassium phosphate, 100 mM potassium chloride, 0.1 mM DSS, 5 mM magnesium chloride	90% H2O/10% D2O		6	ambient	298
3	J-modulated CT-HSQC	2 mM [U-100% 13C; U-100% 15N] RNA, 10 mM potassium phosphate, 100 mM potassium chloride, 0.1 mM DSS, 20 mg/ml Pf1 phage, 5 mM magnesium chloride	100% D2O		6	ambient	298
4	CT-TROSY	2 mM [U-100% 13C; U-100% 15N] RNA, 10 mM potassium phosphate, 100 mM potassium chloride, 0.1 mM DSS, 20 mg/ml Pf1 phage, 5 mM magnesium chloride	100% D2O		6	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	800
3	Varian	INOVA	500
4	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	28
Conformers Submitted Total Number	1
Representative Model	(minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra, Clore
2	chemical shift assignment	Sparky		Goddard
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	peak picking	Felix		Accelrys Software Inc.

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.