SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 2mM protein, U-15N, U-13C; 300 mM NaCl, 1mM benzamidine, 10mM DTT, 0.01% NaN3, 10mM Sodium Acetate, 0.01mM ZnSO4, 90%H2O, 10%D2O | 90% H2O/10% D2O | 300 mM NaCl | 5.0 | ambient | 298 | |
| 2 | 3D_13C-separated_NOESY | 2mM protein, U-15N, U-13C; 300 mM NaCl, 1mM benzamidine, 10mM DTT, 0.01% NaN3, 10mM Sodium Acetate, 0.01mM ZnSO4, 90%H2O, 10%D2O | 90% H2O/10% D2O | 300 mM NaCl | 5.0 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 500 |
| 2 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| 100 structures were calculated by CYANA 2.0 using 2667 NOE-derived distance constraints, 121 dihedral angle constraints, and 50 distance constraints from hydrogen bonds. The 20 structures with lowest target functions were subjected to refinement with CNS 1.1. | XwinNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 11 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 3.6 | Bruker Biospin, Inc. |
| 2 | processing | NMRPipe | 2.1 | Delaglio, F. |
| 3 | structure solution | CYANA | 2.0 | Guentert, P. et al. |
| 4 | refinement | CNS | 1.1 | Brunger, A. et al. |
