5V2G
De Novo Design of Novel Covalent Constrained Meso-size Peptide Scaffolds with Unique Tertiary Structures
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H NOESY | 0.7 mM non-label 1 | 95% H2O/5% D2O | 50 mM | 4.0 | 1 atm | 285 | Bruker advance II 900 |
| 2 | 2D 1H-1H TOCSY | 0.7 mM non-label 1 | 95% H2O/5% D2O | 50 mM | 4.0 | 1 atm | 285 | Bruker advance II 900 |
| 3 | natural 13C -HSQC | 0.7 mM non-label 1 | 95% H2O/5% D2O | 50 mM | 4.0 | 1 atm | 285 | Bruker advance II 900 |
| 4 | 2D DQF-COSY | 0.7 mM non-label 1 | 95% H2O/5% D2O | 50 mM | 4.0 | 1 atm | 285 | Bruker advance II 900 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | advance II | 900 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | X-PLOR NIH | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
| 5 | chemical shift assignment | CARA | Keller and Wuthrich | |
| 6 | structure calculation | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 7 | data analysis | TALOS | Cornilescu, Delaglio and Bax | |
