2MXM
NMR solution structure of TRTX-Tp1a from the tarantula Thrixopelma pruriens
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 0.4 mg/mL spider toxin | 90% H2O/10% D2O | 0 | 3.5 | ambient | 298 | |
| 2 | 2D 1H-1H NOESY | 0.4 mg/mL spider toxin | 90% H2O/10% D2O | 0 | 3.5 | ambient | 298 | |
| 3 | 2D DQF-COSY | 0.4 mg/mL spider toxin | 90% H2O/10% D2O | 0 | 3.5 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | Strcutures calculated using Cartesian dynamics and refined and energy minimized in explicit water. | TopSpin |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with acceptable covalent geometry |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (best molprobity score) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | TopSpin | 2.1 | Bruker Biospin |
| 2 | processing | TopSpin | 2.1 | Bruker Biospin |
| 3 | data analysis | CARA | Keller and Wuthrich | |
| 4 | peak picking | CARA | Keller and Wuthrich | |
| 5 | structure solution | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 6 | refinement | CNS | 1.2 | Brunger, Adams, Clore, Gros, Nilges and Read |
