Experiment: 2JUS

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	2.0 mM toxin	95% H2O/5% D2O		4.45		298
2	2D 1H-1H TOCSY	2.0 mM toxin	95% H2O/5% D2O		4.45		298
3	2D DQF-COSY	2.0 mM toxin	95% H2O/5% D2O		4.45		298
4	2D 1H-1H NOESY	2.0 mM toxin	95% H2O/5% D2O		4.45		298
5	2D 1H-13C HSQC	2.0 mM toxin	95% H2O/5% D2O		4.45		298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	AVANCE	500

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	100
Conformers Submitted Total Number	20
Representative Model	20 (lowest energy)

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

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 R01GM133198.