2N6U
Solution study of Astexin2-dC4
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D DQF-COSY | 2.7 mg/mL astexin2-dC4 | 95% H2O/5% D2O | ambient | 295 | |||
2 | 2D 1H-1H NOESY | 2.7 mg/mL astexin2-dC4 | 95% H2O/5% D2O | ambient | 295 | |||
3 | 2D 1H-1H TOCSY | 2.7 mg/mL astexin2-dC4 | 95% H2O/5% D2O | ambient | 295 | |||
4 | 2D 1H-13C HSQC | 2.7 mg/mL astexin2-dC4 | 95% H2O/5% D2O | ambient | 295 | |||
5 | 2D 1H-13C HSQC | 4.9 mM astexin2-dC4 | 95% H2O/5% D2O | ambient | 295 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AVANCE | 800 |
NMR Refinement | ||
---|---|---|
Method | Details | Software |
molecular dynamics | CYANA |
NMR Ensemble Information | |
---|---|
Conformer Selection Criteria | target function |
Conformers Calculated Total Number | 200 |
Conformers Submitted Total Number | 20 |
Representative Model | 1 (lowest energy) |
Computation: NMR Software | ||||
---|---|---|---|---|
# | Classification | Version | Software Name | Author |
1 | structure solution | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich |
2 | data analysis | Mestrenova | 9.0.0 | Mestrelab Research |
3 | refinement | GROMACS | 4.6.5 | Hess, Kutzner, van der Spoel and Lindahl |