5WLX

Solution structure of kappa-theraphotoxin-Aa1a


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC1 mM Kappa-theraphotoxin-Aa1a, 20 mM sodium phosphate95% H2O/5% D2O20 mM7.41 atm298Bruker B 600
22D 1H-13C HSQC1 mM Kappa-theraphotoxin-Aa1a, 20 mM sodium phosphate95% H2O/5% D2O20 mM7.41 atm298Bruker B 600
32D 1H-1H TOCSY1 mM Kappa-theraphotoxin-Aa1a, 20 mM sodium phosphate95% H2O/5% D2O20 mM7.41 atm298Bruker B 600
42D 1H-1H NOESY1 mM Kappa-theraphotoxin-Aa1a, 20 mM sodium phosphate95% H2O/5% D2O20 mM7.41 atm298Bruker B 600
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerB600
NMR Refinement
MethodDetailsSoftware
torsion angle dynamicsCYANA
NMR Ensemble Information
Conformer Selection CriteriaBest stereochemical properties as judged by Molprobity
Conformers Calculated Total Number200
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementCYANAGuntert, Mumenthaler and Wuthrich
2structure calculationCYANAGuntert, Mumenthaler and Wuthrich
3chemical shift assignmentAnalysisCCPN
4peak pickingAnalysisCCPN
5collectionTopSpinBruker Biospin
6processingTopSpinBruker Biospin
7chemical shift assignmentCYANAGuntert, Mumenthaler and Wuthrich