SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 2mM VrD2 | 50mM sodium phosphate NA; 90% H2O, 10% D2O | 50mM sodium phosphate | 6.0 | ambient | 288 | |
| 2 | 2D TOCSY | 2mM VrD2 | 50mM sodium phosphate NA; 90% H2O, 10% D2O | 50mM sodium phosphate | 6.0 | ambient | 288 | |
| 3 | DQF-COSY | 2mM VrD2 | 50mM sodium phosphate NA; 90% H2O, 10% D2O | 50mM sodium phosphate | 6.0 | ambient | 288 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| SIMULATED ANNEALING with torsion angle dynamics AND subsequent refinement with RECOORD | XwinNMR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations,structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 18 |
| Representative Model | 1 (closest to the average) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using standard 2D homonuclear techniques |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | XwinNMR | 3.5 | |
| 2 | data analysis | Sparky | 3.111 | T. D. Goddard and D. G. Kneller |
| 3 | structure solution | CNS | 1.1 | Nilges M, Gronenborn AM, Brunger AT, Clore GM, Stein EG, Rice LM etc. |
| 4 | refinement | RECOORD | Aart J. Nederveen, Jurgen F. Doreleijers, Wim Vranken, Zachary Miller, Chris A.E.M. Spronk Sander B. Nabuurs, Peter Gu ntert, Miron Livny, John L. Markley, Michael Nilges, Eldon L. Ulrich,Robert Kaptein, and Alexandre M.J.J. Bonvin | |
