2KSL
Structure of the insecticidal toxin TaITX-1
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D CBCA(CO)NH | 150 uM [U-100% 13C; U-100% 15N] Ta1a-1 | 95% H2O/5% D2O | 1 | 4.4 | AMBIENT | 298 | |
| 2 | 3D HNCACB | 150 uM [U-100% 13C; U-100% 15N] Ta1a-1 | 95% H2O/5% D2O | 1 | 4.4 | AMBIENT | 298 | |
| 3 | 3D HNCO | 150 uM [U-100% 13C; U-100% 15N] Ta1a-1 | 95% H2O/5% D2O | 1 | 4.4 | AMBIENT | 298 | |
| 4 | 3D 1H-15N NOESY | 150 uM [U-100% 13C; U-100% 15N] Ta1a-1 | 95% H2O/5% D2O | 1 | 4.4 | AMBIENT | 298 | |
| 5 | 4D HCC(CO)NH | 150 uM [U-100% 13C; U-100% 15N] Ta1a-1 | 95% H2O/5% D2O | 1 | 4.4 | AMBIENT | 298 | |
| 6 | 2D 1H-15N HSQC | 150 uM [U-100% 13C; U-100% 15N] Ta1a-1 | 95% H2O/5% D2O | 1 | 4.4 | AMBIENT | 298 | |
| 7 | 3D 1H-13C NOESY | 150 uM [U-100% 13C; U-100% 15N] Ta1a-2 | 100% D2O | 1 | 4.4 | AMBIENT | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 900 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | BEST MOLPROBITY SCORE |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 25 |
| Representative Model | 1 (best molprobity score) |
| Additional NMR Experimental Information | |
|---|---|
| Details | Mixing times were 200 ms (3D NOESY) and 12 ms (4D HCC(CO)NH). |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | noesy assignment | CYANA | 2.1 | P.GUNTERT ET AL. |
| 2 | structure solution | CYANA | 2.1 | P.GUNTERT ET AL. |
| 3 | refinement | CYANA | 2.1 | P.GUNTERT ET AL. |
