Experiment: 2KBP

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	1.25mM telomeric RNA-1, 70 mM potassium chloride-2, 20 mM potassium phosphate-3, 10 % D2O-4	90% H2O/10% D2O	90 mM K+	7.0	ambient	298
2	2D 1H-13C HSQC	1.25mM telomeric RNA-1, 70 mM potassium chloride-2, 20 mM potassium phosphate-3, 10 % D2O-4	90% H2O/10% D2O	90 mM K+	7.0	ambient	298
3	2D 1H-1H COSY	1.25mM telomeric RNA-1, 70 mM potassium chloride-2, 20 mM potassium phosphate-3, 10 % D2O-4	90% H2O/10% D2O	90 mM K+	7.0	ambient	298
4	2D 1H-1H NOESY	1.25mM telomeric RNA-1, 70 mM potassium chloride-2, 20 mM potassium phosphate-3, 10 % D2O-4	90% H2O/10% D2O	90 mM K+	7.0	ambient	298
5	2D 1H-13C JR HMBC	1.25mM telomeric RNA-1, 70 mM potassium chloride-2, 20 mM potassium phosphate-3, 10 % D2O-4	90% H2O/10% D2O	90 mM K+	7.0	ambient	298
6	2D 1H-1H JR NOESY	1.25mM telomeric RNA-1, 70 mM potassium chloride-2, 20 mM potassium phosphate-3, 10 % D2O-4	90% H2O/10% D2O	90 mM K+	7.0	ambient	298
7	H-D exchange	1.25mM telomeric RNA-1, 70 mM potassium chloride-2, 20 mM potassium phosphate-3, 10 % D2O-4	90% H2O/10% D2O	90 mM K+	7.0	ambient	298
8	15N filtered	1.25mM telomeric RNA-1, 70 mM potassium chloride-2, 20 mM potassium phosphate-3, 10 % D2O-4	90% H2O/10% D2O	90 mM K+	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
Distance geometry, simulated annealing, molecular dynamics constrained with NMR data (NOE, dihedral, hydrogen-bond constraints)		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra, Clore
2	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra, 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.