5NWU

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


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-1H COSY0.6 mM wtFP-tag, 25 % [U-98% 2H] HFIP, 2.0 mM HEPES, 67.5 % H2O, 7.5 % [U-99% 2H] D2O, 0.1 mM DSShexafluoroisopropanol/water2 mM6.81 atm298Bruker AVANCE 600
22D 1H-1H TOCSY0.6 mM wtFP-tag, 25 % [U-98% 2H] HFIP, 2.0 mM HEPES, 67.5 % H2O, 7.5 % [U-99% 2H] D2O, 0.1 mM DSShexafluoroisopropanol/water2 mM6.81 atm298Bruker AVANCE 600
32D 1H-1H NOESY0.6 mM wtFP-tag, 25 % [U-98% 2H] HFIP, 2.0 mM HEPES, 67.5 % H2O, 7.5 % [U-99% 2H] D2O, 0.1 mM DSShexafluoroisopropanol/water2 mM6.81 atm298Bruker AVANCE 600
42D 1H-13C HSQC aliphatic0.6 mM wtFP-tag, 25 % [U-98% 2H] HFIP, 2.0 mM HEPES, 67.5 % H2O, 7.5 % [U-99% 2H] D2O, 0.1 mM DSShexafluoroisopropanol/water2 mM6.81 atm298Bruker AVANCE 600
52D 1H-15N HSQC0.6 mM wtFP-tag, 25 % [U-98% 2H] HFIP, 2.0 mM HEPES, 67.5 % H2O, 7.5 % [U-99% 2H] D2O, 0.1 mM DSShexafluoroisopropanol/water2 mM6.81 atm298Bruker AVANCE 600
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE600
NMR Refinement
MethodDetailsSoftware
simulated annealingCYANA
NMR Ensemble Information
Conformer Selection Criteriastructures with the least restraint violations
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (fewest violations)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1structure calculationCYANAGuntert, Mumenthaler and Wuthrich
2collectionTopSpinBruker Biospin
3processingTopSpinBruker Biospin
4peak pickingSparkyGoddard
5chemical shift assignmentSparkyGoddard
6refinementCYANAGuntert, Mumenthaler and Wuthrich