SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | SEE BELOW | H2O, D2O | 10 mM SODIUM PHOSPHATE | 6.2 | 1 atm | 297 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITY INOVA | 500 |
| 2 | Varian | UNITY INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DIHEDRAL ANGLE MD | REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATION |
| Conformers Calculated Total Number | 60 |
| Conformers Submitted Total Number | 22 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | 2D NOESY (H2O AND D2O), 2D DQ-COSY, 2D TOCSY, 2D 1H-15N HSQC (H2O), 2D 1H-13C HSQC(D2O), 2D 15N-EDITED HMQC-NOESY (H2O), 3D HCCH-COSY (D2O), 3D HCCH-TOCSY ( D2O) AND 3D 13C-EDITED NOESY-HMQC (D2O) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.851 | BRUNGER |
| 2 | structure solution | X-PLOR | ||
