1NSH
Solution Structure of Rabbit apo-S100A11 (19 models)
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 1 mM 13C,15N apo-S100A11, 50 mM KCl, 10 mM dithiothreitol, pH 7.25 | 90% H2O, 10% D20 | 50 mM KCl | 7.25 | ambient | 308 | |
| 2 | 3D_15N/13C-simultaneous_NOESY | 1 mM 13C,15N apo-S100A11, 50 mM KCl, 10 mM dithiothreitol, pH 7.25 | 90% H2O, 10% D20 | 50 mM KCl | 7.25 | ambient | 308 | |
| 3 | 3D_13C-edited/filtered_NOESY | 3 mM 13C,15N apo-S100A11, 3 mM unlabelled apo-S100A11, 50 mM KCl, 10 mM dithiothreitol, pH 7.25 | 100% D2O | 50 mM KCl | 7.25 | ambient | 308 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 600 |
| 2 | Varian | INOVA | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | Structures were calculated using 2964 NOE derived distance restraints: 1336 intraresidue, 658 sequential, 594 short range, 264 long range and 112 intermonomer. There were 64 hydrogen bond distance restraints and 192 dihedral restraints included in calculations. | VNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 19 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | VNMR | 6.1C | Varian Inc. |
| 2 | processing | NMRPipe | 2.1 | F. Delaglio, S. Grzesiek, G. W. Vuister, G. Zhu, J. Pfeifer, A. Bax |
| 3 | data analysis | Pipp/Stapp | 4.3.3 | D. Garrett, G.M. Clore |
| 4 | structure solution | CNS | 1.1 | A.T.Brunger, P.D.Adams, G.M.Clore, W.L.Delano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren |
| 5 | refinement | CNS | 1.1 | A.T.Brunger, P.D.Adams, G.M.Clore, W.L.Delano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren |
