2JN9
NMR solution structure of YkvR protein from Bacillus subtilis: NESG target SR358
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 3D CBCA(CO)NH | 1.17 mM protein, 1.0 mM sodium azide, 95% H2O, 5% D2O | 95% H2O/5% D2O | 5.11 | 6.5 | ambient | 293 | |
2 | 3D HNCACB | 1.17 mM protein, 1.0 mM sodium azide, 95% H2O, 5% D2O | 95% H2O/5% D2O | 5.11 | 6.5 | ambient | 293 | |
3 | 2D 1H-15N HSQC | 1.17 mM protein, 1.0 mM sodium azide, 95% H2O, 5% D2O | 95% H2O/5% D2O | 5.11 | 6.5 | ambient | 293 | |
4 | 2D 1H-13C HSQC | 1.17 mM protein, 1.0 mM sodium azide, 95% H2O, 5% D2O | 95% H2O/5% D2O | 5.11 | 6.5 | ambient | 293 | |
5 | 3D HNCO | 1.17 mM protein, 1.0 mM sodium azide, 95% H2O, 5% D2O | 95% H2O/5% D2O | 5.11 | 6.5 | ambient | 293 | |
6 | 3D HBHA(CO)NH | 1.17 mM protein, 1.0 mM sodium azide, 95% H2O, 5% D2O | 95% H2O/5% D2O | 5.11 | 6.5 | ambient | 293 | |
7 | 3D HNHA | 1.17 mM protein, 1.0 mM sodium azide, 95% H2O, 5% D2O | 95% H2O/5% D2O | 5.11 | 6.5 | ambient | 293 | |
8 | 3D HCCH-TOCSY | 1.17 mM protein, 1.0 mM sodium azide | 100% D2O | 5.11 | 6.5 | ambient | 293 | |
9 | 3D 1H-15N NOESY | 1.17 mM protein, 1.0 mM sodium azide, 95% H2O, 5% D2O | 95% H2O/5% D2O | 5.11 | 6.5 | ambient | 293 | |
10 | 3D 1H-13C NOESY | 1.17 mM protein, 1.0 mM sodium azide | 100% D2O | 5.11 | 6.5 | ambient | 293 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Varian | INOVA | 600 |
2 | Bruker | AVANCE | 600 |
3 | Bruker | AVANCE | 800 |
NMR Refinement | ||
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Method | Details | Software |
distance geometry | AutoAssign |
NMR Ensemble Information | |
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Conformer Selection Criteria | structures with the lowest energy |
Conformers Calculated Total Number | 56 |
Conformers Submitted Total Number | 10 |
Representative Model | 1 (minimized average structure) |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | data analysis | AutoAssign | 2.1 | Zimmerman, Moseley, Kulikowski, Montelione |
2 | data analysis | AVS | Moseley and Montelione | |
3 | processing | AVS | Moseley and Montelione | |
4 | refinement | AutoStructure | Huang, Swapana, Rajan, Ke, Xia, Shukla, Inouye and Montelione | |
5 | structure solution | AutoStructure | Huang, Swapana, Rajan, Ke, Xia, Shukla, Inouye and Montelione | |
6 | structure solution | DYANA | Guntert, Braun and Wuthrich | |
7 | refinement | DYANA | Guntert, Braun and Wuthrich | |
8 | refinement | CNS | 1.1 | Brunger, Adams, Clore, Gros, Nilges and Read |
9 | refinement | X-PLOR | 2.0.6 | Brunger |