2N3H
Solution structure of DRB4 dsRBD2 (viz. DRB4(81-151))
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 500 uM [U-100% 15N] DRB4(81-151) | 90% H2O/10% D2O | 0.15 | 7.2 | ambient | 298 | |
| 2 | 3D HNCA | 500 uM [U-100% 13C; U-100% 15N] DRB4(81-151) | 90% H2O/10% D2O | 0.15 | 7.2 | ambient | 298 | |
| 3 | 3D HNCACB | 500 uM [U-100% 13C; U-100% 15N] DRB4(81-151) | 90% H2O/10% D2O | 0.15 | 7.2 | ambient | 298 | |
| 4 | 3D H(CCO)NH-TOCSY | 500 uM [U-100% 13C; U-100% 15N] DRB4(81-151) | 90% H2O/10% D2O | 0.15 | 7.2 | ambient | 298 | |
| 5 | 3D (H)C(CO)NH-TOCSY | 500 uM [U-100% 13C; U-100% 15N] DRB4(81-151) | 90% H2O/10% D2O | 0.15 | 7.2 | ambient | 298 | |
| 6 | 3D 1H-15N NOESY | 500 uM [U-100% 15N] DRB4(81-151) | 90% H2O/10% D2O | 0.15 | 7.2 | ambient | 298 | |
| 7 | 3D 1H-13C NOESY | 500 uM [U-100% 13C; U-100% 15N] DRB4(81-151) | 90% H2O/10% D2O | 0.15 | 7.2 | ambient | 298 | |
| 8 | 2D 1H-13C HSQC | 500 uM [U-100% 13C; U-100% 15N] DRB4(81-151) | 90% H2O/10% D2O | 0.15 | 7.2 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | TopSpin | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | TopSpin | 2.1.6 | Bruker Biospin |
| 2 | processing | TopSpin | 2.1.6 | Bruker Biospin |
| 3 | chemical shift assignment | CARA | 1.8.4 | Keller and Wuthrich |
| 4 | data analysis | CARA | 1.8.4 | Keller and Wuthrich |
| 5 | peak picking | CARA | 1.8.4 | Keller and Wuthrich |
| 6 | data analysis | Sparky | Goddard | |
| 7 | structure solution | Sparky | Goddard | |
| 8 | data analysis | Sparky | Schwieters, Kuszewski, Tjandra and Clore | |
| 9 | structure solution | Sparky | Schwieters, Kuszewski, Tjandra and Clore | |
| 10 | data analysis | Sparky | Goddard | |
| 11 | structure solution | Sparky | Goddard | |
| 12 | data analysis | Sparky | Schwieters, Kuszewski, Tjandra and Clore | |
| 13 | structure solution | Sparky | Schwieters, Kuszewski, Tjandra and Clore | |
| 14 | structure validation | ProcheckNMR | 3.5.4 | Laskowski and MacArthur |
| 15 | refinement | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
