2KOD

A high-resolution NMR structure of the dimeric C-terminal domain of HIV-1 CA


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide93% H2O/7% D2O256.5ambient298
22D 1H-13C HSQC2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide93% H2O/7% D2O256.5ambient298
33D HNCACB2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide93% H2O/7% D2O256.5ambient298
43D HN(COCA)CB2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide93% H2O/7% D2O256.5ambient298
53D HNCA2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide93% H2O/7% D2O256.5ambient298
63D HN(CO)CA2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide93% H2O/7% D2O256.5ambient298
73D HBHA(CO)NH2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide93% H2O/7% D2O256.5ambient298
83D HCCH-TOCSY2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide93% H2O/7% D2O256.5ambient298
93D simultaneous 13C,15N-edited NOESY2 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide93% H2O/7% D2O256.5ambient298
103D 13C/15N-filtered, 13C-edited NOESY1.4 mM [U-100% 13C; U-100% 15N] HIV-1 CA C-terminal domain, 1.4 mM NATURAL ABUNDANCE HIV-1 CA C-terminal domain, 25 mM sodium phosphate, 2 mM DTT, 0.02 % sodium azide93% H2O/7% D2O256.5ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE900
2BrukerAVANCE800
3BrukerAVANCE700
4BrukerAVANCE600
NMR Refinement
MethodDetailsSoftware
simulated annealingThe residues 223-231 exhibit unfolded/disordered structure and thus no meaning should be given to the coordinates for these residues.TopSpin
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number500
Conformers Submitted Total Number30
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionTopSpin2.1Bruker
2processingNMRPipeDelaglio, F. et al.
3data analysisSparkyGoddard, T.D. et al.
4peak pickingSparkyGoddard, T.D. et al.
5noe peak assignmentsCYANAGuntert, P. et al.
6noe peak assignmentsCANDIDHerrmann, T. et al.
7refinementX-PLOR NIHSchwieters, C.D. et al.