SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 3.6 | 298 | |||||
| 2 | COSY | 3.6 | 298 | |||||
| 3 | TOCSY | 3.6 | 298 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITYPLUS | 400 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| HYBRID DISTANCE GEOMETRY DYNAMICAL SIMULATED ANNEALING | THE FAMILY OF 23 STRUCTURES IS SUPERIMPOSED OVER THE WELL-DEFINED HELICAL REGION ENCOMPASSING RESIDUES 4 - 16 AND 24 - 34. THE AVERAGE RMSD'S BETWEEN THE 23 REFINED STRUCTURES AND AVERAGE STRUCTURE ARE AS FOLLOWS: 0.81 (RESIDUES 4 - 16 AND 24 - 34, BACKBONE ATOMS) 1.48 (RESIDUES 4 - 16 AND 24 - 34, HEAVY ATOMS) 1.08 (ALL BACKBONE ATOMS) 1.77 (ALL HEAVY ATOMS). | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 23 |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED USING HOMONUCLEAR TWO-DIMENSIONAL NMR SPECTROSCOPY. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | BRUNGER | |
| 2 | structure solution | X-PLOR | ||
