SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 3D 1H-15N NOESY 1.0 mM [U-99% 13C; U-99% 15N] entity_1-1, 90% H2O/10% D2O 120 90% H2O/10% D2O 7.0 ambient 298
2 3D 1H-13C NOESY 1.0 mM [U-99% 13C; U-99% 15N] entity_1-1, 90% H2O/10% D2O 120 90% H2O/10% D2O 7.0 ambient 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE 800
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 collection ? XwinNMR Bruker Biospin
2 data analysis ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3 peak picking ? NMRView Johnson, One Moon Scientific
4 data analysis ? KUJIRA N. Kobayshi
5 structure solution ? CYANA Guntert, Mumenthaler and Wuthrich
6 refinement ? Amber Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, and Kollm
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