5WOC
De Novo Design of Covalently Constrained Meso-size Protein Scaffolds with Unique Tertiary Structures
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D 1H-13C HSQC | 0.7 mM non-label 1 | 95% H2O/5% D2O | 50 mM | 4 | 1 atm | 298 | Bruker AVANCE II 900 |
2 | 2D 1H-1H TOCSY | 0.7 mM non-label 1 | 95% H2O/5% D2O | 50 mM | 4 | 1 atm | 298 | Bruker AVANCE II 900 |
3 | 2D 1H-1H NOESY | 0.7 mM non-label 1 | 95% H2O/5% D2O | 50 mM | 4 | 1 atm | 298 | Bruker AVANCE II 900 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AVANCE II | 900 |
NMR Refinement | ||
---|---|---|
Method | Details | Software |
simulated annealing | X-PLOR NIH |
NMR Ensemble Information | |
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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 | |
2 | structure calculation | X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore | |
3 | chemical shift assignment | XEASY | Bartels et al. | |
4 | processing | TALOS | Cornilescu, Delaglio and Bax | |
5 | processing | CYANA | Guntert, Mumenthaler and Wuthrich |