SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 3D_15N-separated_NOESY 0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS ? 90% H2O/10% D2O 4.5 ambient 308
2 3D_13C-separated_NOESY 0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS ? 90% H2O/10% D2O 4.5 ambient 308
3 HNCO 0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS ? 90% H2O/10% D2O 4.5 ambient 308
4 CBCACONH 0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS ? 90% H2O/10% D2O 4.5 ambient 308
5 HNCACB 0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS ? 90% H2O/10% D2O 4.5 ambient 308
6 2D NOESY 0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS ? 90% H2O/10% D2O 4.5 ambient 308
7 HSQC 0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS ? 90% H2O/10% D2O 4.5 ambient 308
8 HNCA 0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS ? 90% H2O/10% D2O 4.5 ambient 308
9 HNCOCA 0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS ? 90% H2O/10% D2O 4.5 ambient 308
10 HBHA(CO)NH 0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS ? 90% H2O/10% D2O 4.5 ambient 308
11 HBHANH 0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS ? 90% H2O/10% D2O 4.5 ambient 308
12 R1 Relaxation 0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS ? 90% H2O/10% D2O 4.5 ambient 308
13 R2 Relaxation 0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS ? 90% H2O/10% D2O 4.5 ambient 308
14 Heteronuclear NOE 0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS ? 90% H2O/10% D2O 4.5 ambient 308
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
torsion angle dynamics The structures are based on a total of 1118 restraints relative to the dimer, including 858 NOE-derived distance constraints, 180 dihedral angle restraints and 80 distance restraints from hydrogen bonds. 1
NMR Ensemble Information
Conformer Selection Criteria target function
Conformers Calculated Total Number 100
Conformers Submitted Total Number 10
Representative Model 1 (the lowest target function)
Computation: NMR Software
# Classification Version Software Name Author
1 collection 1.3 TopSpin Bruker
2 processing 2.4 Rev 2006.095.11.35 NMRPipe Delaglio, F.
3 data analysis 3.110 Sparky Goddard, TD; Kneller, DG
4 structure solution 2.1 CYANA Guntert, P.
5 data analysis 2.2.0 AutoAssign H. Moseley; D. Zimmerman; C. Kulikowski; G. Montelione
6 data analysis 2.02 Monte Hitchens, T.K.; Lukin, J.A.; Zhan, Y.; Rule, G.S.
7 refinement 2.1 CYANA Guntert, P.
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