SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 2MM LEUCOCIN A IN 90% TFE-D3,10% H2O | 0 | 2.8 | AMBIENT | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITY | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | THE REFINED STRUCTURES ARE BASED ON A TOTAL OF 434 INTERPROTON DISTANCE RESTRAINTS, 27 3JHNHA COUPLING CONSTANT RESTRAINTS, AND 136 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 | 18 |
| Conformers Submitted Total Number | 18 |
| Representative Model | 9 (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 | VRIAN |
| 3 | refinement | X-PLOR | 3.85 | BRUNGER |
