SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 0.91 mM [U-100% 13C; U-100% 15N] entity, 95% H2O/5% D2O 100 95% H2O/5% D2O 6.5 ambient 298
2 3D HNCO 0.91 mM [U-100% 13C; U-100% 15N] entity, 95% H2O/5% D2O 100 95% H2O/5% D2O 6.5 ambient 298
3 4.3D GFT HNNCABCA 0.91 mM [U-100% 13C; U-100% 15N] entity, 95% H2O/5% D2O 100 95% H2O/5% D2O 6.5 ambient 298
4 4,3D GFT CABCACONH 0.91 mM [U-100% 13C; U-100% 15N] entity, 95% H2O/5% D2O 100 95% H2O/5% D2O 6.5 ambient 298
5 4,3D GFT HABCABCONH 0.91 mM [U-100% 13C; U-100% 15N] entity, 95% H2O/5% D2O 100 95% H2O/5% D2O 6.5 ambient 298
6 4,3D GFT HCCH COSY 0.91 mM [U-100% 13C; U-100% 15N] entity, 95% H2O/5% D2O 100 95% H2O/5% D2O 6.5 ambient 298
7 3D 15N, 13C resolved NOESY 0.91 mM [U-100% 13C; U-100% 15N] entity, 95% H2O/5% D2O 100 95% H2O/5% D2O 6.5 ambient 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Varian INOVA 750
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria target function
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 ? VnmrJ Varian
2 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3 data analysis ? XEASY Bartels et al.
4 data analysis ? TALOS Cornilescu, Delaglio and Bax
5 data analysis ? CYANA Guntert, Mumenthaler and Wuthrich
6 chemical shift assignment ? AutoAssign Zimmerman, Moseley, Kulikowski and Montelione
7 data analysis ? AutoStructure Huang, Tejero, Powers and Montelione
8 refinement ? CNS Brunger, Adams, Clore, Gros, Nilges and Read
9 structure solution ? MOLMOL Koradi, Billeter and Wuthrich
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