1TDP
NMR solution structure of the carnobacteriocin B2 immunity protein
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 0.8 mM CbiB2 U-15N; 20 mM sodium phosphate buffer; 25 mM NaCl; 90% H2O, 10%D2O | 90% H2O/10% D2O | 20 mM sodium phosphate; 25 mM NaCl | 6.6 | ambient | 288 | |
| 2 | HNHA | 0.8 mM CbiB2 U-15N; 20 mM sodium phosphate buffer; 25 mM NaCl; 90% H2O, 10%D2O | 90% H2O/10% D2O | 20 mM sodium phosphate; 25 mM NaCl | 6.6 | ambient | 288 | |
| 3 | 3D_13C-separated_NOESY | 0.8 mM CbiB2 U-15N,13C; 20 mM sodium phosphate buffer; 25 mM NaCl; 100% D2O | 100% D2O | 20 mM sodium phosphate; 25 mM NaCl | 6.6 | ambient | 288 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 600 |
| 2 | Varian | INOVA | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | Structures are based on 2118 NOE-derived distance restraints, 84 hydrogen bonds and 130 dihedral angle restraints. | VNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 15 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | VNMR | 6.1C | |
| 2 | processing | NMRPipe | 2.2 | Delaglio, F., Grzesiek, S., Vuister, G. W., Zhu, G., Pfeifer, J., and Bax, A. |
| 3 | data analysis | NMRView | 5.0 | Johnson, B. A., and Blevins, R. A. |
| 4 | structure solution | CNS | 1.1 | Brunger, A.T., Adams, P.D., Clore, G.M., DeLano, W.L., Gros, P., Grosse-Kunstleve, R.W., Jiang, J.S., Kuszewski, J., Nilges, M., Pannu, N.S., Read, R.J., Rice, L.M., Simonson, T., and Warren, G.L. |
| 5 | refinement | CNS | 1.1 | Brunger, A.T., Adams, P.D., Clore, G.M., DeLano, W.L., Gros, P., Grosse-Kunstleve, R.W., Jiang, J.S., Kuszewski, J., Nilges, M., Pannu, N.S., Read, R. J., Rice, L.M., Simonson, T., and Warren, G.L. |
