SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 4.5 | 30 | |||||
| 2 | COSY | 4.5 | 30 | |||||
| 3 | TOCSY | 4.5 | 30 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| MD- BASED SIMULATED ANNEALING WITH AMBIGOUS DISTANCE CONSTRAINTS | DETAILS ON THE STRUCTURE CALCULATION CAN BE FOUND IN THE JRNL CITATION ABOVE. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATION |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 15 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | COLLECTION OF ANGLE AND DISTANCE CONSTRAINTS WERE DERIVED FROM DQF-COSY AND NOESY EXPERIMENT RESPECTIVELY, CARRIED OUT IN H2O AND D2O. MIXING TIME OF 50, 75, 100 AND 150 MS WERE USED IN THE NOESY EXPERIMENTS. DISTANCE CONSTRAINTS WERE DERIVED FROM THE BUILD-UP CURVES RATES BY APPLYING AN AUTOMATED ITERATIVE ASSIGNMENT PROCEDURE. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.1 | BRUNGER |
| 2 | structure calculation | X-PLOR | 3.1 | BRUNGER |
