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 |