2ESZ
The structure of the V3 region within gp120 of JR-FL HIV-1 strain (ensemble)
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 3D_13C-separated_NOESY | 0.4mM V3JR-FL-447-52D complex U-15N-13C | 5% D2O, 95% H2O | 10mM acetic acid | 5 | 305 | ||
2 | 3D_15N-separated_NOESY | 0.4mM V3JR-FL-447-52D complex U-15N | 5% D2O, 95% H2O | 10mM acetic acid | 5 | 305 | ||
3 | HNHA | 0.4mM V3JR-FL-447-52D complex U-15N | 5% D2O, 95% H2O | 10mM acetic acid | 5 | 305 | ||
4 | 2D-NOESY AROMATIC | 0.4mM V3JR-FL-447-52D complex U-15N-13C | 100% D2O | 10mM acetic acid | 5 | 305 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | DMX | 500 |
2 | Bruker | DRX | 800 |
NMR Refinement | ||
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Method | Details | Software |
distance geometry simulated annealing | The structure is based on 305 restraints, 25 dihedral angles and 2 hydrogen bonds | CNS |
NMR Ensemble Information | |
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Conformer Selection Criteria | structures with the lowest energy |
Conformers Calculated Total Number | 100 |
Conformers Submitted Total Number | 30 |
Representative Model | 1 (minimized average structure) |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | structure solution | CNS | 1.1 | Brunger |
2 | collection | XwinNMR | 3.0 | Bruker |
3 | data analysis | NMRView | 5.2.2 | Johnson |
4 | refinement | CNS | 1.1 | Brunger |