2M36 | pdb_00002m36

Solution structure of the insecticidal spider-venom peptide Aps III


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D 1H-13C NOESY aliphatic450 uM [U-100% 13C; U-100% 15N] As1a, 20 mM sodium phosphate100% D2O6.0ambient298
23D 1H-13C NOESY aromatic450 uM [U-100% 13C; U-100% 15N] As1a, 20 mM sodium phosphate100% D2O6.0ambient298
33D 1H-15N NOESY450 uM [U-100% 13C; U-100% 15N] As1a, 20 mM sodium phosphate95% H2O/5% D2O6.0ambient298
43D HNCO450 uM [U-100% 13C; U-100% 15N] As1a, 20 mM sodium phosphate95% H2O/5% D2O6.0ambient298
53D HNCACB450 uM [U-100% 13C; U-100% 15N] As1a, 20 mM sodium phosphate95% H2O/5% D2O6.0ambient298
63D CBCA(CO)NH450 uM [U-100% 13C; U-100% 15N] As1a, 20 mM sodium phosphate95% H2O/5% D2O6.0ambient298
73D C(CO)NH450 uM [U-100% 13C; U-100% 15N] As1a, 20 mM sodium phosphate95% H2O/5% D2O6.0ambient298
83D H(CCO)NH450 uM [U-100% 13C; U-100% 15N] As1a, 20 mM sodium phosphate95% H2O/5% D2O6.0ambient298
94D HC(CO)NH450 uM [U-100% 13C; U-100% 15N] As1a, 20 mM sodium phosphate95% H2O/5% D2O6.0ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE900
NMR Refinement
MethodDetailsSoftware
torsion angle dynamicsXEASY
NMR Ensemble Information
Conformer Selection CriteriaBest MolProbity scores
Conformers Calculated Total Number200
Conformers Submitted Total Number20
Representative Model1 (lowest molprobity score)
Additional NMR Experimental Information
DetailsAll NMR data except NOESY experiments were acquired using nonuniform sampling and transformed using MaxEnt.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1chemical shift assignmentXEASYBartels et al.
2peak pickingXEASYBartels et al.
3structure solutionCYANAGuntert, Mumenthaler and Wuthrich
4secondary structure assignmentProcheckNMRLaskowski and MacArthur
5analysis of stereochemical qualityMolProbityDavis IW et al.
6estimation of dihedral anglesTALOSCornilescu, Delaglio and Bax
7nmr data transformationRowland_NMR_ToolkitHoch, Stern et al.
8refinementCYANAHoch, Stern et al.