2N86
NMR structure of OtTx1a - ICK
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 0.6 mM [U-100% 15N] protein | 90% H2O/10% D2O | 6.0 | ambient | 313 | ||
| 2 | 3D 1H-15N TOCSY | 0.6 mM [U-100% 15N] protein | 90% H2O/10% D2O | 6.0 | ambient | 313 | ||
| 3 | 3D 1H-15N NOESY | 0.6 mM [U-100% 15N] protein | 90% H2O/10% D2O | 6.0 | ambient | 313 | ||
| 4 | 3D HNHA | 0.6 mM [U-100% 15N] protein | 90% H2O/10% D2O | 6.0 | ambient | 313 | ||
| 5 | 3D HNHB | 0.6 mM [U-100% 15N] protein | 90% H2O/10% D2O | 6.0 | ambient | 313 | ||
| 6 | 2D 1H-13C HSQC | 0.6 mM [U-100% 15N] protein | 90% H2O/10% D2O | 6.0 | ambient | 313 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (fewest violations) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 2 | chemical shift assignment | CARA | Keller and Wuthrich | |
| 3 | structure solution | MOLMOL | Koradi, Billeter and Wuthrich | |
| 4 | collection | TopSpin | Bruker Biospin | |
| 5 | processing | TopSpin | Bruker Biospin | |
| 6 | data analysis | TopSpin | Bruker Biospin | |
| 7 | refinement | CYANA | Guntert, Mumenthaler and Wuthrich | |
