2B5Y
Solution Structure of a Thioredoxin-like Protein in the Oxidized Form
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 | 1mM Trxy, 50mM sodium phosphate, 100mM sodium chloride; 90%H2O, 10% D2O | 90% H2O/10% D2O | 7.4 | ambient | 298.4 | ||
2 | 3D_15N-separated_NOESY |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AVANCE | 800 |
2 | Bruker | AVANCE | 500 |
NMR Refinement | ||
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Method | Details | Software |
simulated annealing molecular dynamics | NMRPipe |
NMR Ensemble Information | |
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Conformer Selection Criteria | structures with the lowest energy |
Conformers Calculated Total Number | 50 |
Conformers Submitted Total Number | 11 |
Representative Model | 11 (minimized average structure) |
Additional NMR Experimental Information | |
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Details | ensembled structures plus mean structure |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | processing | NMRPipe | 2.1 | F.Delaglio, S.Grzesiek, G.Vuister, G.Zhu, J.Pfeifer, A.Bax |
2 | data analysis | SANE | B.M.Duggan, G.B.Legge, H.JDyson. P.E.Wright | |
3 | structure solution | CYANA | 1.0.6 | P.Guntert, C.Mumenthaler, K.Wuthrich |
4 | refinement | Amber | 7.0 | D.Case |
5 | data analysis | NMRView | 5 | B.Johnson |
6 | collection | XwinNMR | 3.5 | Bruker |