1M7T
Solution Structure and Dynamics of the Human-Escherichia coli Thioredoxin Chimera: Insights into Thermodynamic Stability
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | HNCO | 1 mM protein in 100 mM sodium phosphate buffer (pH 7.0), 20 M EDTA, 0.02% sodium azide, and 10% D2O. | 90% H2O/10% D2O | 7.0 | 308 | |||
2 | HNCACB | 1 mM protein in 100 mM sodium phosphate buffer (pH 7.0), 20 M EDTA, 0.02% sodium azide, and 10% D2O. | 90% H2O/10% D2O | 7.0 | 308 | |||
3 | 15N TOCSY-HSQC | 1 mM protein in 100 mM sodium phosphate buffer (pH 7.0), 20 M EDTA, 0.02% sodium azide, and 10% D2O. | 90% H2O/10% D2O | 7.0 | 308 | |||
4 | HCCH-TOCSY | 1 mM protein in 100 mM sodium phosphate buffer (pH 7.0), 20 M EDTA, 0.02% sodium azide, and 10% D2O. | 90% H2O/10% D2O | 7.0 | 308 | |||
5 | H(CCO)NH-TOCSY | 1 mM protein in 100 mM sodium phosphate buffer (pH 7.0), 20 M EDTA, 0.02% sodium azide, and 10% D2O. | 90% H2O/10% D2O | 7.0 | 308 | |||
6 | C(CO)NH-TOCSY | 1 mM protein in 100 mM sodium phosphate buffer (pH 7.0), 20 M EDTA, 0.02% sodium azide, and 10% D2O. | 90% H2O/10% D2O | 7.0 | 308 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | DMX | 500 |
2 | Bruker | DMX | 750 |
3 | Bruker | DMX | 600 |
4 | Bruker | DRX | 800 |
NMR Refinement | ||
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Method | Details | Software |
see publication | DYANA |
NMR Ensemble Information | |
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Conformer Selection Criteria | Back calculated data agree with experimental NOESY spectrum,structures with acceptable covalent geometry,structures with favorable non-bond energy,structures with the least restraint violations,structures with the lowest energy,target function |
Conformers Calculated Total Number | 100 |
Conformers Submitted Total Number | 21 |
Representative Model | 21 (closest to the average, minimized average structure) |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | structure solution | DYANA | 1.5 | |
2 | refinement | XPLOR |