5XA6

Ion channel modulation by scorpion haemolymph and its defensin ingredients uncovers origin of neurotoxins in telson formed in Paleozoic scorpion

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D DQF-COSY	36.75 mM NaH2PO4, 13.25 mM Na2HPO4	90% H2O/10% D2O	76.5 mM	6.4	1 atm	298	Varian INOVA 700
2	2D 1H-1H TOCSY	36.75 mM NaH2PO4, 13.25 mM Na2HPO4	90% H2O/10% D2O	76.5 mM	6.4	1 atm	298	Varian INOVA 700
4	2D 1H-1H NOESY	36.75 mM NaH2PO4, 13.25 mM Na2HPO4	90% H2O/10% D2O	76.5 mM	6.4	1 atm	298	Varian INOVA 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	700

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	300
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR		Varian
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	Sparky		Goddard
4	structure calculation	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.