SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | DQF-COSY | 3 mM of C-amidated peptide | D2O:TFE in volumetric ratio 3:1 | 5.5 | 1 atm | 298 | ||
| 2 | 2D NOESY | 3 mM of C-amidated peptide | D2O:TFE in volumetric ratio 3:1 | 5.5 | 1 atm | 298 | ||
| 3 | TOCSY | 3 mM of C-amidated peptide | D2O:TFE in volumetric ratio 3:1 | 5.5 | 1 atm | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | The structures are based on 428 NOE-derived distance restraints and 20 dihedral angle restraints. Simulated annealing in the REDAC strategy made by DYANA. Final refinement, inculding PRO pyrrolidine ring puckering by X-PLOR. | UXNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 333 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using standard 2D homonuclear techniques. 100 and 200 ms mixing time 2D-NOESY spectra were accumulated |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | UXNMR | 930601.3 | Bruker |
| 2 | processing | NMRPipe | 1.7 | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer, Bax |
| 3 | data analysis | XEASY | 1.3.11 | Bartels, Xia, Guntert, Billeter, Wuthrich |
| 4 | structure solution | DYANA | 1.5 | Guntert, Mumenthaler |
| 5 | refinement | X-PLOR | 3.1 | Brunger |
| 6 | data analysis | SYBYL | 6.5 | Biosym |
