SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 1 mM PKImod3, 90% H2O/10% D2O 0 90% H2O/10% D2O 6.5 1 293.15
2 2D 1H-13C HSQC 1 mM PKImod3, 90% H2O/10% D2O 0 90% H2O/10% D2O 6.5 1 293.15
3 2D 1H-1H TOCSY 1 mM PKImod3, 90% H2O/10% D2O 0 90% H2O/10% D2O 6.5 1 293.15
4 2D 1H-1H ROESY 1 mM PKImod3, 90% H2O/10% D2O 0 90% H2O/10% D2O 6.5 1 293.15
5 2D 1H-13C HSQC-TOCSY 1 mM PKImod3, 90% H2O/10% D2O 0 90% H2O/10% D2O 6.5 1 293.15
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria all calculated structures submitted
Conformers Calculated Total Number 100
Conformers Submitted Total Number 20
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement ? CNS Brunger, Adams, Clore, Gros, Nilges and Read
2 structure calculation ? CYANA Guntert, Mumenthaler and Wuthrich
3 chemical shift assignment ? NMRFAM-SPARKY Lee W, Tonelli M, Markley JL
4 peak picking ? NMRFAM-SPARKY Lee W, Tonelli M, Markley JL
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