5NHQ
Nuclear Magnetic Resonance Structure of the Human Polyoma JC Virus Agnoprotein
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H NOESY | 0.2 mM no labelling agnoprotein | trifluoroethanol/water | 200 mM NaCl mM | 3.0 | pa Pa | 313 | Bruker AVANCE III 600 |
| 2 | 2D 1H-1H TOCSY | 0.2 mM no labelling agnoprotein | trifluoroethanol/water | 200 mM NaCl mM | 3.0 | pa Pa | 313 | Bruker AVANCE III 600 |
| 3 | 2D DQF-COSY | 0.2 mM no labelling agnoprotein | trifluoroethanol/water | 200 mM NaCl mM | 3.0 | pa Pa | 313 | Bruker AVANCE III 600 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE III | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DGSA-distance geometry simulated annealing | CNS | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 12 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CNS | Version: 1.2 at patch level 1 | Brunger, Adams, Clore, Gros, Nilges and Read |
| 2 | chemical shift assignment | CcpNmr Analysis | 2.4.0 | CCPN |
| 3 | processing | TopSpin | 3.2 | Bruker Biospin |
| 4 | peak picking | CcpNmr Analysis | 2.4 | CCPN |
| 5 | structure calculation | CNS | Version: 1.2 at patch level 1 | Brunger, Adams, Clore, Gros, Nilges and Read |
