SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 1MM DLP-2 | NO SALT ADDED | 3.6 | AMBIENT | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY, SIMULATED ANNEALING, MOLECULAR DYNAMICS, TORSION ANGLE DYNAMICS | THE STRUCTURES ARE BASED ON A TOTAL OF 739 RESTRAINTS, 699 ARE NOE-DERIVED DISTANCE RESTRAINTS, 24 DIHEDRAL ANGLE RESTRAINTS, 16 DISTANCE RESTRAINTS FROM HYDROGEN BONDS. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST ENERGY |
| Conformers Calculated Total Number | 4800 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURES WERE DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | XwinNMR | 2.5 | BRUKER |
| 2 | data analysis | XEASY | 1.3.13 | BARTELS, C., XIA, T., BILLETER, M., GUNTERT, P., WUTHRICH, K. |
| 3 | structure solution | DYANA | 1.5 | GUNTERT, P., MUMENTHALER, C., WUHTRICH, K. |
| 4 | refinement | X-PLOR | 3.843 | BRUNGER |
