2N6V
Solution study of Astexin3
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D DQF-COSY | 6.4 mg/mL astexin3 | 95% H2O/5% D2O | ambient | 295 | |||
| 2 | 2D 1H-1H NOESY | 6.4 mg/mL astexin3 | 95% H2O/5% D2O | ambient | 295 | |||
| 3 | 2D 1H-1H TOCSY | 6.4 mg/mL astexin3 | 95% H2O/5% D2O | ambient | 295 | |||
| 4 | 2D 1H-13C HSQC | 6.4 mg/mL astexin3 | 95% H2O/5% D2O | ambient | 295 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| molecular dynamics | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
| 2 | data analysis | Mestrenova | 9.0.0 | Mestrelab Research |
| 3 | refinement | GROMACS | 4.6.5 | Hess, Kutzner, van der Spoel and Lindahl |
