SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 2MM HANATOXIN1 | 0 | 3.4 | 1 atm | 300 | ||
| 2 | DQF-COSY | 2MM HANATOXIN1 | 0 | 3.4 | 1 atm | 300 | ||
| 3 | E-COSY | 2MM HANATOXIN1 | 0 | 3.4 | 1 atm | 300 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DYNAMICAL SIMULATED ANNEALING | THE STRUCTURES ARE BASED ON A TOTAL OF 539 RESTRAINTS, 509 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 19 DIHEDRAL ANGLE RESTRAINTS,11 DISTANCE RESTRAINTS FROM HYDROGEN BONDS AND DISULFIDE BONDS. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 21 |
| 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 | structure solution | XwinNMR | 1.3 | BRUKER |
| 2 | structure solution | ANSIG | 3.3 | KRAULIS |
| 3 | refinement | X-PLOR | 3.851 | BRUNGER |
