8B6Y

NMR assignment and structure of a peptide derived from the membrane proximal external region of HIV-1 gp41 in the presence of hexafluoroisopropanol

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H COSY	0.9 mM C-MPER-TMD690, 67.5 % H2O, 7.5 % [U-100% 2H] D2O, 25 % [U-98% 2H] HFIP, 2 mM HEPES, 0.1 mM DSS	90% H2O/10% D2O	2 mM	7	1 atm	308	Bruker AVANCE 600
2	2D 1H-1H TOCSY	0.9 mM C-MPER-TMD690, 67.5 % H2O, 7.5 % [U-100% 2H] D2O, 25 % [U-98% 2H] HFIP, 2 mM HEPES, 0.1 mM DSS	90% H2O/10% D2O	2 mM	7	1 atm	308	Bruker AVANCE 600
3	2D 1H-1H NOESY	0.9 mM C-MPER-TMD690, 67.5 % H2O, 7.5 % [U-100% 2H] D2O, 25 % [U-98% 2H] HFIP, 2 mM HEPES, 0.1 mM DSS	90% H2O/10% D2O	2 mM	7	1 atm	308	Bruker AVANCE 600
4	2D 1H-13C HSQC aliphatic	0.9 mM C-MPER-TMD690, 67.5 % H2O, 7.5 % [U-100% 2H] D2O, 25 % [U-98% 2H] HFIP, 2 mM HEPES, 0.1 mM DSS	90% H2O/10% D2O	2 mM	7	1 atm	308	Bruker AVANCE 600
5	2D 1H-13C HSQC aromatic	0.9 mM C-MPER-TMD690, 67.5 % H2O, 7.5 % [U-100% 2H] D2O, 25 % [U-98% 2H] HFIP, 2 mM HEPES, 0.1 mM DSS	90% H2O/10% D2O	2 mM	7	1 atm	308	Bruker AVANCE 600
6	2D 1H-1H COSY	0.9 mM C-MPER-TMD690, 75 % [U-100% 2H] D2O, 25 % [U-98% 2H] HFIP, 2 mM HEPES, 0.1 mM DSS	100% D2O	2 mM	7	1 atm	308	Bruker AVANCE 600
7	2D 1H-1H TOCSY	0.9 mM C-MPER-TMD690, 75 % [U-100% 2H] D2O, 25 % [U-98% 2H] HFIP, 2 mM HEPES, 0.1 mM DSS	100% D2O	2 mM	7	1 atm	308	Bruker AVANCE 600
8	2D 1H-1H NOESY	0.9 mM C-MPER-TMD690, 75 % [U-100% 2H] D2O, 25 % [U-98% 2H] HFIP, 2 mM HEPES, 0.1 mM DSS	100% D2O	2 mM	7	1 atm	308	Bruker AVANCE 600
10	2D 1H-13C HSQC aromatic	0.9 mM C-MPER-TMD690, 75 % [U-100% 2H] D2O, 25 % [U-98% 2H] HFIP, 2 mM HEPES, 0.1 mM DSS	100% D2O	2 mM	7	1 atm	308	Bruker AVANCE 600

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		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 (target function)

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

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.