SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 5.0 MG CARNOBACTERIOCIN B2 IS DISOLVED IN 700 UL OF TFE-D3/H2O, 90%:10% V/V, PH 2.8. | 0 | 2.8 | AMBIENT | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITY | 600 |
| 2 | Varian | UNITY | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | THE STRUCTURES ARE BASED ON A TOTAL OF 319 PROTON DISTANCE RESTRAINTS, 88 DIHEDRAL ANGLE RESTRAINTS, 8 3JHNHA COUPLING CONSTANT RESTRAINTS, AND 163 PROTON CHEMICAL SHIFT RESTRAINTS. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | STRUCTURES WITH ACCEPTABLE COVALENT GEOMETRY,STRUCTURES WITH FAVORABLE NON- BOND ENERGY,STRUCTURES WITH THE LEAST RESTRAINT VIOLATIONS,STRUCTURES WITH THE LOWEST ENERGY |
| Conformers Calculated Total Number | 30 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 6 (closest to the average) |
| Additional NMR Experimental Information | |
|---|---|
| Details | THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES. THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | X-PLOR | 3.85 | BRUNGER |
| 2 | processing | VNMR | 5.1 | VARIAN |
| 3 | refinement | X-PLOR | 3.85 | BRUNGER |
