1Q71
The structure of microcin J25 is a threaded sidechain-to-backbone ring structure and not a head-to-tail cyclized backbone
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D TOCSY | 0.3 mg of microcin J25 | 100% CD3OH | 0 | ambient | 298 | ||
| 2 | 2D NOESY | 0.3 mg of microcin J25 | 100% CD3OH | 0 | ambient | 298 | ||
| 3 | E-COSY | 0.3 mg of microcin J25 | 100% CD3OH | 0 | ambient | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 750 |
| 2 | Bruker | AVANCE | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| Structures were calculated by torsion angle dynamics and refined in a water shell using Cartesian dynamics within CNS. | Preliminary structures were generated by torsion angle dynamics using CNS. Structures were subsequently subjected to further molecular dynamics and energy minimisation in a water shell using protocols from ARIA within CNS. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations,structures with the lowest energy |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using standard 2D homonuclear techniques. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 3.1 | Bruker |
| 2 | data analysis | XEASY | 1.3.7 | Eccles, C., Guntert, P., Billeter, M. and Wuthrich, K. |
| 3 | structure solution | DYANA | 1.5 | Guntert, P., Mumenthaler, C. and Wuthrich, K. |
| 4 | refinement | CNS | 1.0 | Brunger, A.T. et al. |
