SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate, 90% H2O/10% D2O 180 90% H2O/10% D2O 3.0 1 298
2 3D HNCO 2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate, 90% H2O/10% D2O 180 90% H2O/10% D2O 3.0 1 298
3 3D HNCA 2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate, 90% H2O/10% D2O 180 90% H2O/10% D2O 3.0 1 298
4 3D CBCA(CO)NH 2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate, 90% H2O/10% D2O 180 90% H2O/10% D2O 3.0 1 298
5 3D HNCACB 2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate, 90% H2O/10% D2O 180 90% H2O/10% D2O 3.0 1 298
6 3D HBHA(CO)NH 2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate, 90% H2O/10% D2O 180 90% H2O/10% D2O 3.0 1 298
7 3D HCCH-TOCSY 2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate, 90% H2O/10% D2O 180 90% H2O/10% D2O 3.0 1 298
8 3D HCCH-COSY 2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate, 90% H2O/10% D2O 180 90% H2O/10% D2O 3.0 1 298
9 3D 1H-15N NOESY 2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate, 90% H2O/10% D2O 180 90% H2O/10% D2O 3.0 1 298
10 3D 1H-13C NOESY 2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate, 90% H2O/10% D2O 180 90% H2O/10% D2O 3.0 1 298
11 3D 13C/15N-filtered 13C-edited NOESY 2.0 mM [U-99% 13C; U-99% 15N] HdeA, 20 mM sodium citrate, 20 mM sodium phosphate, 90% H2O/10% D2O 180 90% H2O/10% D2O 3.0 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
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 ? Amber Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
2 structure calculation ? CYANA Guntert, Mumenthaler and Wuthrich
3 chemical shift assignment ? NMRView Johnson, One Moon Scientific
4 peak picking ? NMRView Johnson, One Moon Scientific
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