5I1X

Resonance assignments and NMR structure determination of tarantula toxin, F8A mutant of beta-TRTX-Pre1a

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate	95% H2O/5% D2O	10 mM	6	1 atm	298	Bruker AVANCE II 900
2	3D CBCA(CO)NH	300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate	95% H2O/5% D2O	10 mM	6	1 atm	298	Bruker AVANCE II 900
3	3D HNCO	300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate	95% H2O/5% D2O	10 mM	6	1 atm	298	Bruker AVANCE II 900
4	3D HNCACB	300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate	95% H2O/5% D2O	10 mM	6	1 atm	298	Bruker AVANCE II 900
5	3D 1H-15N NOESY	300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate	95% H2O/5% D2O	10 mM	6	1 atm	298	Bruker AVANCE II 900
7	3D 1H-13C NOESY aliphatic	300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate	95% H2O/5% D2O	10 mM	6	1 atm	298	Bruker AVANCE II 900
8	3D 1H-13C NOESY aromatic	300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate	95% H2O/5% D2O	10 mM	6	1 atm	298	Bruker AVANCE II 900
6	3D HCCH-TOCSY	300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate	95% H2O/5% D2O	10 mM	6	1 atm	298	Bruker AVANCE II 900
10	3D HBHA(CO)NH	300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate	95% H2O/5% D2O	10 mM	6	1 atm	298	Bruker AVANCE II 900

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	900

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry
Conformers Calculated Total Number	30
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	Best stereochemical properties

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
2	processing	Rowland NMR Toolkit		Jeff Hoch
3	collection	TopSpin		Bruker Biospin
4	chemical shift assignment	Analysis		CCPN
5	peak picking	Analysis		CCPN
6	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich

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.