SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
2 3D HNCACB 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
3 3D CBCA(CO)NH 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
4 3D HNCO 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
5 3D HN(CO)CA 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
6 3D HNCA 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
7 3D HN(CA)CO 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
8 2D 1H-13C HSQC 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
9 3D HBHA(CO)NH 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
10 3D CC(CO)NH TOCSY 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
11 3D 1H-15N TOCSY 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
12 3D HCCH-TOCSY 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
13 2D 1H-1H NOESY 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
14 2D 1H-1H COSY 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
15 3D 1H-1H TOCSY 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
16 HBCBCGCEHE 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
17 HBCBCGCDHD 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
18 3D 1H-15N NOESY 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
19 3D 1H-13C NOESY 1mM [U-100% 15N] KipI-N-1, 1mM [U-100% 13C; U-100% 15N] KipI-N-2, 1mM KipI-N-3, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 6.2 ambient 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE 600
NMR Refinement
Method Details Software
molecular dynamics, simulated annealing Heating and cooling steps changed from 10000, 5000 & 4000 to 20000, 20000 & 16000 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 500
Conformers Submitted Total Number 20
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 data analysis 2.1-2.5 TopSpin Bruker Biospin
2 collection 2.1-2.5 TopSpin Bruker Biospin
3 data analysis ? Sparky Goddard
4 chemical shift assignment ? Sparky Goddard
5 chemical shift assignment ? ARIA Linge, O'Donoghue and Nilges
6 structure solution ? ARIA Linge, O'Donoghue and Nilges
7 refinement ? ARIA Linge, O'Donoghue and Nilges
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