Experiment: 5UZZ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	0.8 mM pre-miR21, 0.8 mM ARG-VAL-ARG-THR-ARG-GLY-LYS-ARG-ARG-ILE-ARG-ARG-DPR-PRO, 10 mM potassium phosphate, 10 mM sodium chloride, 10 mM EDTA	100% D2O	10 mM	6.5	1 atm	310	Bruker DRX 500
2	2D 1H-1H NOESY	0.8 mM pre-miR21, 0.8 mM ARG-VAL-ARG-THR-ARG-GLY-LYS-ARG-ARG-ILE-ARG-ARG-DPR-PRO, 10 mM potassium phosphate, 10 mM sodium chloride, 10 mM EDTA	100% D2O	10 mM	6.5	1 atm	310	Bruker DRX 500
3	2D 1H-1H NOESY	0.8 mM pre-miR21, 0.8 mM ARG-VAL-ARG-THR-ARG-GLY-LYS-ARG-ARG-ILE-ARG-ARG-DPR-PRO, 10 mM potassium phosphate, 10 mM sodium chloride, 10 mM EDTA	100% D2O	10 mM	6.5	1 atm	310	Bruker AVANCE III 800
4	2D 1H-1H TOCSY	1 mM ARG-VAL-ARG-THR-ARG-GLY-LYS-ARG-ARG-ILE-ARG-ARG-DPR-PRO, 10 mM potassium phosphate, 10 mM sodium chloride	95% H2O/5% D2O	10 mM	6.5	1 atm	310	Bruker DRX 500
5	2D 1H-1H NOESY	1 mM ARG-VAL-ARG-THR-ARG-GLY-LYS-ARG-ARG-ILE-ARG-ARG-DPR-PRO, 10 mM potassium phosphate, 10 mM sodium chloride	95% H2O/5% D2O	10 mM	6.5	1 atm	310	Bruker DRX 500
6	2D 1H-15N HSQC	1 mM ARG-VAL-ARG-THR-ARG-GLY-LYS-ARG-ARG-ILE-ARG-ARG-DPR-PRO, 10 mM potassium phosphate, 10 mM sodium chloride	95% H2O/5% D2O	10 mM	6.5	1 atm	310	Bruker DRX 500

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	AVANCE III	800

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	200
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 and Clore
2	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard

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.