1JC8

Solution structure of lactam analogue (DDap) of gp41 600-612 loop of HIV


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D NOESY2mM peptide in 500ul solvent100% DMSO-D6atmospheric atm298
2DQF-COSY2mM peptide in 500ul solvent100% DMSO-D6atmospheric atm298
3TOCSY2mM peptide in 500ul solvent100% DMSO-D6atmospheric atm298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE400
2BrukerAVANCE600
NMR Refinement
MethodDetailsSoftware
torsion angles dynamics, molecular dynamics, energy minimization.50 initial random structures were generated usin DYANA software, followed by 500ps restrained minimization, 35ps MD and 750ps conjugated gradient EM using DISCOVER module of MSI software.XwinNMR
NMR Ensemble Information
Conformer Selection Criteriatarget function
Conformers Calculated Total Number50
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Additional NMR Experimental Information
Detailsclassical 2D homonuclear NMR techniques were used. Different NOESY experiments with different mixing times from 80ms to 800ms were recorded in order to determine best conditions without spin diffusion.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionXwinNMR2.6Bruker GMBH
2processingXwinNMR2.6Bruker GMBH
3data analysisXEASY1.2Bartels C., Billeter M., Guentert P. and Wuethrich K. (1995) J. Biomol. NMR, 5, 1-10
4refinementDYANA1.5Guentert P., Mumenthaler C.and Wuethrich K. (1997) J. Mol. Biol. 273, 283-298
5refinementDiscover3MSI, san Diego