2D46
Solution Structure of the Human Beta4a-A Domain
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 3D_15N-separated_NOESY | 3mM beta4a A domain, uniformly 15N and 13C labeled; 50mM sodium phosphate, 150mM NaCl, 0.1mM NaN3 | 90% H2O/10% D2O | 150mM NaCl | 5.5 | ambient | 277 | |
2 | 3D_13C-separated_NOESY | 3mM beta4a A domain, uniformly 15N and 13C labeled; 50mM sodium phosphate, 150mM NaCl, 0.1mM NaN3 | 90% H2O/10% D2O | 150mM NaCl | 5.5 | ambient | 277 | |
3 | HNHA | 3mM beta4a A domain, uniformly 15N and 13C labeled; 50mM sodium phosphate, 150mM NaCl, 0.1mM NaN3 | 90% H2O/10% D2O | 150mM NaCl | 5.5 | ambient | 277 | |
4 | 2D TOCSY | 3mM beta4a A domain, uniformly 15N and 13C labeled; 50mM sodium phosphate, 150mM NaCl, 0.1mM NaN3 | 90% H2O/10% D2O | 150mM NaCl | 5.5 | ambient | 277 | |
5 | 2D NOESY | 3mM beta4a A domain, uniformly 15N and 13C labeled; 50mM sodium phosphate, 150mM NaCl, 0.1mM NaN3 | 90% H2O/10% D2O | 150mM NaCl | 5.5 | ambient | 277 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Varian | INOVA | 500 |
NMR Refinement | ||
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Method | Details | Software |
simulated annealing | A total of 1213 structural restraints were used to calculate determine the final 15 representative solution structures of the beta4a A domain. 963 NOE derived distance constraints were utilized in the calculation, of which 472 were intra-residue, 196 sequential, 87 medium-range (4<|i-j|>1) and 208 long-range (|i-j|≥4), providing for an average total of 15.8 NOE constraints/residue. | NMRPipe |
NMR Ensemble Information | |
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Conformer Selection Criteria | structures with the lowest energy |
Conformers Calculated Total Number | 15 |
Conformers Submitted Total Number | 1 |
Representative Model | 1 (closest to the average) |
Additional NMR Experimental Information | |
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Details | The structure was determined using triple-resonance NMR spectroscopic techniques. |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | processing | NMRPipe | 4.1 | Delaglio, F. |
2 | data analysis | NMRView | 5.0.4 | Johnson, B. |
3 | data analysis | ANSIG | Ansig for Windows | Helgstrand |
4 | structure solution | CNS | 1.1 | Brunger, T. |
5 | refinement | CNS | 1.1 | Brunger, T. |