SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
2 3D HNCO 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
3 3D HN(CA)CO 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
4 3D HNCA 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
5 3D HN(CO)CA 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
6 3D HNCACB 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
7 3D HN(COCA)CB 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
8 3D C(CO)NH 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
9 3D H(CCO)NH 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
10 2D 1H-13C HSQC 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
11 3D HCCH-TOCSY 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
12 3D 1H-15N NOESY 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
13 3D 1H-13C NOESY 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
14 2D HBCBCGCDHD 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
15 2D HBCBCGCDCEHE 0.43 mM [U-13C; U-15N] OutG, 100 mM NaCl, 5 mM CaCl2, 50 mM HEPES, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O 0.05 95% H2O/5% D2O 6 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing ? 2
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 50
Conformers Submitted Total Number 10
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 chemical shift assignment 2.5.1 CcpNmr Analysis CCPN
2 refinement ? CNS Brunger, Adams, Clore, Gros, Nilges and Read
3 structure calculation ? ARIA Linge, O'Donoghue and Nilges
4 peak picking ? CcpNmr Analysis CCPN
5 data analysis ? TALOS Cornilescu, Delaglio and Bax
6 processing ? TopSpin Bruker Biospin
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