7RC8
Solution NMR Structure of [D-Ala19]Crp4
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 1D | 1 mg/mL [D-Ala19]Crp4, 1 mM DSS | 90% H2O/10% D2O | 0 mM | 4 | 1 atm | 298 | Bruker AVANCE III 700 |
2 | 2D 1H-1H TOCSY | 1 mg/mL [D-Ala19]Crp4, 1 mM DSS | 90% H2O/10% D2O | 0 mM | 4 | 1 atm | 298 | Bruker AVANCE III 700 |
3 | 2D 1H-1H NOESY | 1 mg/mL [D-Ala19]Crp4, 1 mM DSS | 90% H2O/10% D2O | 0 mM | 4 | 1 atm | 298 | Bruker AVANCE III 700 |
4 | 2D 1H-13C HSQC | 1 mg/mL [D-Ala19]Crp4, 1 mM DSS | 100% D2O | 0 mM | 4 | 1 atm | 298 | Bruker AVANCE III 700 |
5 | 2D 1H-15N HSQC | 1 mg/mL [D-Ala19]Crp4, 1 mM DSS | 90% H2O/10% D2O | 0 mM | 4 | 1 atm | 298 | Bruker AVANCE III 700 |
6 | 2D 1H-1H TOCSY | 1 mg/mL [D-Ala19]Crp4, 1 mM DSS | 100% D2O | 0 mM | 4 | 1 atm | 298 | Bruker AVANCE III 700 |
NMR Spectrometer Information | |||
---|---|---|---|
Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AVANCE III | 700 |
NMR Refinement | ||
---|---|---|
Method | Details | Software |
simulated annealing | using torsion angle dynamics | CYANA |
simulated annealing | using torsion angle dynamics and Cartesian space | CNS |
simulated annealing | structures minimized in explicit water using Cartesian dynamics | CNS |
NMR Ensemble Information | |
---|---|
Conformer Selection Criteria | structures with the lowest energy |
Conformers Calculated Total Number | 50 |
Conformers Submitted Total Number | 20 |
Representative Model | 1 (lowest energy) |
Computation: NMR Software | ||||
---|---|---|---|---|
# | Classification | Version | Software Name | Author |
1 | chemical shift assignment | CARA | Keller and Wuthrich | |
2 | peak picking | CARA | Keller and Wuthrich | |
3 | structure calculation | CYANA | Guntert, Mumenthaler and Wuthrich | |
4 | structure calculation | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
5 | refinement | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
6 | processing | TopSpin | Bruker Biospin |