1M4F

Solution Structure of Hepcidin-25


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D NOESY1.6 mM hepcidin-25, 40 mM phosphate buffer, 15N labelled Gly, Phe, Ile90% H2O/10% D2O3.5ambient298
22D TOCSY1.6 mM hepcidin-25, 40 mM phosphate buffer, 15N labelled Gly, Phe, Ile90% H2O/10% D2O3.5ambient298
3Diffusion1.6 mM hepcidin-25, 40 mM phosphate buffer, 15N labelled Gly, Phe, Ile90% H2O/10% D2O3.5ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE500
2BrukerAVANCE400
3VarianINOVA800
4BrukerAVANCE700
NMR Refinement
MethodDetailsSoftware
simulated annealing molecular dynamics matrix relaxation torsion angle dynamicsthe structures are based on 251 NOE-derived distance constraints, 22 dihedral angle restraints, 4 distance restraints from hydrogen bondsXwinNMR
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Additional NMR Experimental Information
DetailsThis structure was determined using standard 2D homonuclear techniques.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionXwinNMR2.6Bruker
2structure solutionCNS1.1Brunger et al
3processingNMRPipe3.4Delaglio, F.
4refinementCNS1.1Brunger et al