Characterization of Mycobacterium tuberculosis ferredoxin with Mössbauer spectroscopy
| Autor: | Hendrik Auerbach, Volker Schünemann, Juliusz A. Wolny, Dominique F. Bechtel, Antonio J. Pierik, Christina S. Müller |
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| Rok vydání: | 2019 |
| Předmět: |
Nuclear and High Energy Physics
Materials science 010308 nuclear & particles physics Analytical chemistry Crystal structure Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics Spectral line Ion Paramagnetism 0103 physical sciences Mössbauer spectroscopy Density functional theory Physical and Theoretical Chemistry 010306 general physics Hyperfine structure Ferredoxin |
| Zdroj: | Hyperfine Interactions. 240 |
| ISSN: | 1572-9540 0304-3843 |
| Popis: | A Mossbauer spectroscopic characterization of Mycobacterium tuberculosis ferredoxin (Mt Fdx) CNL73887.1 has been performed. In the Mossbauer spectrum obtained at T = 77 K two components in a 1:2 ratio are present: The minority component 1 possesses δ1 = 0.27 (± 0.02) mms−1 and ΔEQ1 = −0.53 (± 0.03) mms−1. The majority component 2 shows δ2 = 0.44 (± 0.02) mms−1 and ΔEQ2 = 1.47 (± 0.03) mms−1. This parameter set is characteristic for one Fe3+ ion and two Fe2.5+ ions present in a [3Fe-4S]0-cluster. In external magnetic fields of B = 100 mT and B = 5 T Mt Fdx shows a paramagnetic behaviour. Analysis of the field dependent spectra by means of the spin Hamilton formalism, assuming a total spin of S = 2, clearly shows that Mt Fdx contains a paramagnetic [3Fe-4S]0-cluster. The experimental results are compared to density functional theory calculations based on a crystal structure of a Rhodopseudomonas palustris (Rp) HaA2 Fdx (pdb: 4OV1) embedded in a box of water. The addition of explicit solvent molecules showed significant improvement of the accordance of calculated and experimentally obtained hyperfine parameters compared to the calculation in vacuum. |
| Databáze: | OpenAIRE |
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