6CFB

Isolation, Characterization, and Synthesis of the Barrettides: Disulfide-Containing Peptides from the Marine Sponge Geodia barretti

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	1.2 mM barrettide A	90% H2O/10% D2O	0 M	5.15	ambient atm	298	Bruker AVANCE 600
2	2D 1H-1H TOCSY	1.2 mM barrettide A	90% H2O/10% D2O	0 M	5.15	ambient atm	298	Bruker AVANCE 600
3	2D 1H-15N HSQC	1.2 mM barrettide A	90% H2O/10% D2O	0 M	5.15	ambient atm	298	Bruker AVANCE 600
4	2D 1H-13C HSQC	0.62 mM barrettide A	100% D2O	0 M	5.15	ambient atm	298	Bruker AVANCE 600
5	2D 1H-1H NOESY	0.62 mM barrettide A	100% D2O	0 M	5.15	ambient atm	298	Bruker AVANCE 600
6	2D 1H-1H TOCSY	0.62 mM barrettide A	100% D2O	0 M	5.15	ambient atm	298	Bruker AVANCE 600
7	2D 1H-1H ECOSY	0.62 mM barrettide A	100% D2O	0 M	5.15	ambient atm	298	Bruker AVANCE 600

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

NMR Refinement
Method	Details	Software
simulated annealing	Structures were calculated using torsion angle dynamics and subsequently refined and energy minimised in explicit solvent using Cartesian dynamics within CNS.	CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
2	data analysis	CcpNMR		CCPN
7	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
4	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
8	data analysis	TALOS		Cornilescu, Delaglio 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 R01GM133198.