Experiment: 2KP4

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	0.8 mM FANA/RNA-1	90% H2O/10% D2O		7	ambient	298
2	2D DQF-COSY	0.8 mM FANA/RNA-1	90% H2O/10% D2O		7	ambient	298
3	2D 1H-1H NOESY	0.8 mM FANA/RNA-1	90% H2O/10% D2O		7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Advance	600

NMR Refinement
Method	Details	Software
molecular dynamics, matrix relaxation		Amber

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	10
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
2	peak picking	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
3	structure solution	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
4	refinement	Amber		Goddard
5	peak picking	Amber		Goddard
6	structure solution	Amber		Goddard
7	refinement	Amber		Koradi, Billeter and Wuthrich
8	peak picking	Amber		Koradi, Billeter and Wuthrich
9	structure solution	Amber		Koradi, Billeter and Wuthrich

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.