SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 150 uM [U-100% 13C; U-100% 15N] ESP1-1 | 90% H2O/10% D2O | 4.0 | 1 atm | 308.15 | ||
| 2 | 2D 1H-13C HSQC | 150 uM [U-100% 13C; U-100% 15N] ESP1-3 | 100% D2O | 1 atm | 308.15 | |||
| 3 | 3D HNCO | 150 uM [U-100% 13C; U-100% 15N] ESP1-1 | 90% H2O/10% D2O | 4.0 | 1 atm | 308.15 | ||
| 4 | 3D HCCH-TOCSY | 150 uM [U-100% 13C; U-100% 15N] ESP1-3 | 100% D2O | 1 atm | 308.15 | |||
| 5 | 3D HNHA | 150 uM [U-100% 15N] ESP1-2 | 90% H2O/10% D2O | 4.0 | 1 atm | 308.15 | ||
| 6 | 3D 1H-15N NOESY | 150 uM [U-100% 15N] ESP1-2 | 90% H2O/10% D2O | 4.0 | 1 atm | 308.15 | ||
| 7 | 3D 1H-13C NOESY | 150 uM [U-100% 13C; U-100% 15N] ESP1-3 | 100% D2O | 1 atm | 308.15 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| 2 | Bruker | AVANCE | 700 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DGSA-DISTANCE GEOMETRY SIMULATE ANNEALING | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| 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 | refinement | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
| 3 | data analysis | TALOS | Cornilescu, Delaglio and Bax | |
| 4 | structure solution | Olivia | Yokochi, Sekiguchi and Inagaki | |
| 5 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 6 | collection | TopSpin | Bruker Biospin | |
