5NVP

NMR assignment and structure of a peptide derived from the fusion peptide of HIV-1 gp41 in the presence of dodecylphosphocholine micelles

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H COSY	0.6 mM wtFP-tag, 20 mM [U-98% 2H] DPC, 2.0 mM HEPES, 90 % H2O, 10 % [U-99% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	2 mM	6.8	1 atm	298	Bruker AVANCE 600
2	2D 1H-1H TOCSY	0.6 mM wtFP-tag, 20 mM [U-98% 2H] DPC, 2.0 mM HEPES, 90 % H2O, 10 % [U-99% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	2 mM	6.8	1 atm	298	Bruker AVANCE 600
3	2D 1H-1H NOESY	0.6 mM wtFP-tag, 20 mM [U-98% 2H] DPC, 2.0 mM HEPES, 90 % H2O, 10 % [U-99% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	2 mM	6.8	1 atm	298	Bruker AVANCE 600
4	2D 1H-13C HSQC aliphatic	0.6 mM wtFP-tag, 20 mM [U-98% 2H] DPC, 2.0 mM HEPES, 90 % H2O, 10 % [U-99% 2H] D2O, 0.1 mM DSS	90% H2O/10% D2O	2 mM	6.8	1 atm	298	Bruker AVANCE 600

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

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (n/a)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
5	processing	TopSpin		Bruker Biospin
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard

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.