Experiment: 5FZX

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	13C CT-HSQC	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
2	13C HSQC	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
3	13C AROMATIC HSQC	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
4	13C AROMATIC HSQC2	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
5	15N HMQC (13C/15N SAMPLE)	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
6	HCCH TOCSY	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
7	HNCACB	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
8	HNCACO	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
9	HNCO	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
10	HNCOCACB	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
11	15N HMQC	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
12	15N HMQC2	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
13	15N HSQC-NOESY	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
14	15N HSQC-TOCSY	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
15	1H NOESY	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0
16	1H TOCSY	95% H2O/5% D2O		0.03	6.5	1.0 atm	298.0

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

NMR Refinement
Method	Details	Software
CNS	REFINEMENT DETAILS CAN BE FOUND IN THE PAPER CITATION.	CNS

NMR Ensemble Information
Conformer Selection Criteria	TOTAL ENERGY
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (n/a)

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY ON 13C,15N-LABELED U5-SCYTOTOXIN-STH1A, AND CALCULATED USING ARIA2 WITH WATER REFINEMENT.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.2	BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ, RICE,SIMONSON,WARREN
2	structure solution	TALOS-N	4.12
3	structure solution	CcpNmr Analysis	2.4

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.