SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 3D_13C,15N SEPARATED NOESY 0.8 mM [U-99% 13C; U-99% 15N] CID domain of human SCAF8, 100 mM None sodium chloride, 1 mM [U-99% 2H] d-DTT, 20 mM [U-99% 2H] d-Tris HCl, 0.02 % None NaN3, 90% H2O/10% D2O 100 90% H2O/10% D2O 7.0 1 298
2 3D CBCA(CO)NH 0.8 mM [U-99% 13C; U-99% 15N] CID domain of human SCAF8, 100 mM None sodium chloride, 1 mM [U-99% 2H] d-DTT, 20 mM [U-99% 2H] d-Tris HCl, 0.02 % None NaN3, 90% H2O/10% D2O 100 90% H2O/10% D2O 7.0 1 298
3 3D HNCACB 0.8 mM [U-99% 13C; U-99% 15N] CID domain of human SCAF8, 100 mM None sodium chloride, 1 mM [U-99% 2H] d-DTT, 20 mM [U-99% 2H] d-Tris HCl, 0.02 % None NaN3, 90% H2O/10% D2O 100 90% H2O/10% D2O 7.0 1 298
4 3D HCCH-COSY 0.8 mM [U-99% 13C; U-99% 15N] CID domain of human SCAF8, 100 mM None sodium chloride, 1 mM [U-99% 2H] d-DTT, 20 mM [U-99% 2H] d-Tris HCl, 0.02 % None NaN3, 90% H2O/10% D2O 100 90% H2O/10% D2O 7.0 1 298
5 3D HCCH-TOCSY 0.8 mM [U-99% 13C; U-99% 15N] CID domain of human SCAF8, 100 mM None sodium chloride, 1 mM [U-99% 2H] d-DTT, 20 mM [U-99% 2H] d-Tris HCl, 0.02 % None NaN3, 90% H2O/10% D2O 100 90% H2O/10% D2O 7.0 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing ? 3
NMR Ensemble Information
Conformer Selection Criteria structures with the least restraint violations
Conformers Calculated Total Number 400
Conformers Submitted Total Number 20
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 chemical shift assignment ? KUJIRA Kobayashi N, Kigawa T, Yokoyama S.
2 structure calculation 2.2 CYANA Guntert, Mumenthaler and Wuthrich
3 refinement 12 Amber Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
4 peak picking 1.2.38 MagRO-NMRView Kobayashi N
5 geometry optimization ? TALOS Cornilescu, Delaglio and Bax
6 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
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