Experiment: 6AX2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D DQF-COSY	1 mM NA- Magi3	95% H2O/5% D2O		6.5	1 atm	297	Varian INOVA 500
2	2D 1H-1H TOCSY	1 mM NA- Magi3	95% H2O/5% D2O		6.5	1 atm	297	Varian INOVA 500
3	2D 1H-1H NOESY	1 mM NA- Magi3	95% H2O/5% D2O		6.5	1 atm	297	Varian INOVA 500
4	2D 1H-1H NOESY	1 mM NA- Magi3	95% H2O/5% D2O		6.5	1 atm	297	Varian INOVA 500
8	2D 1H-1H TOCSY	1 mM NA- Magi3	95% H2O/5% D2O		6.5	1 atm	297	Bruker AVANCE III 700
7	2D 1H-1H NOESY	1 mM NA- Magi3	95% H2O/5% D2O		6.5	1 atm	297	Bruker AVANCE III 700
6	2D 1H-1H NOESY	1 mM NA- Magi3	95% H2O/5% D2O		6.5	1 atm	297	Bruker AVANCE III 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Bruker	AVANCE III	700

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	12
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber	9	Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman
2	structure calculation	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	CARA	1.5	Keller and Wuthrich
4	peak picking	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
5	processing	NMRPipe	2014	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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 R01GM157729.