6XTI | pdb_00006xti

NMR solution structure of class IV lasso peptide felipeptin A2 from Amycolatopsis sp. YIM10

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM Felipeptin A2	DMSO	0.5 mM	7	1 atm	298	Bruker AVANCE III 800
2	2D 1H-13C HSQC	0.5 mM Felipeptin A2	DMSO	0.5 mM	7	1 atm	298	Bruker AVANCE III 800
3	2D DQF-COSY	0.5 mM Felipeptin A2	DMSO	0.5 mM	7	1 atm	298	Bruker AVANCE III 800
4	2D 1H-1H TOCSY	0.5 mM Felipeptin A2	DMSO	0.5 mM	7	1 atm	298	Bruker AVANCE III 800
5	2D 1H-1H NOESY	0.5 mM Felipeptin A2	DMSO	0.5 mM	7	1 atm	298	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800

NMR Refinement
Method	Details	Software
simulated annealing		CYANA
simulated annealing		YASARA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	chemical shift assignment	CARA		Keller and Wuthrich
3	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	YASARA		Krieger, Darden, Nabuurs, Finkelstein, Vriend

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 R01GM157729.