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  Localization and orientation of heavy-atom cluster compounds in protein crystals using molecular replacement

Dahms, S. O., Kuester, M., Streb, C., Roth, C., Sträter, N., & Than, M. E. (2013). Localization and orientation of heavy-atom cluster compounds in protein crystals using molecular replacement. Acta Crystallographica Section D, 69(2), 284-297. doi:10.1107/S0907444912046008.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0000-2546-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0000-2547-7
Genre: Journal Article

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Dahms, Sven O., Author
Kuester, Miriam, Author
Streb, Carsten, Author
Roth, Christian1, Author              
Sträter, Norbert, Author
Than, Manuel E., Author
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1External Organizations, ou_persistent22              

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Free keywords: experimental phasing, heavy-metal cluster, hexasodium [alpha]-metatungstate, molecular replacement, death receptor 6
 Abstract: Heavy-atom clusters (HA clusters) containing a large number of specifically arranged electron-dense scatterers are especially useful for experimental phase determination of large complex structures, weakly diffracting crystals or structures with large unit cells. Often, the determination of the exact orientation of the HA cluster and hence of the individual heavy-atom positions proves to be the critical step in successful phasing and subsequent structure solution. Here, it is demonstrated that molecular replacement (MR) with either anomalous or isomorphous differences is a useful strategy for the correct placement of HA cluster compounds. The polyoxometallate cluster hexasodium α-metatungstate (HMT) was applied in phasing the structure of death receptor 6. Even though the HA cluster is bound in alternate partially occupied orientations and is located at a special position, its correct localization and orientation could be determined at resolutions as low as 4.9Å. The broad applicability of this approach was demonstrated for five different derivative crystals that included the compounds tantalum tetradeca⁻bromide and trisodium phosphotungstate in addition to HMT. The correct placement of the HA cluster depends on the length of the intramolecular vectors chosen for MR, such that both a larger cluster size and the optimal choice of the wavelength used for anomalous data collection strongly affect the outcome.

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 Dates: 2013-02
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1107/S0907444912046008
BibTex Citekey: Dahms:wd5185
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Title: Acta Crystallographica Section D
  Other : Acta Crystallogr D
Source Genre: Journal
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Publ. Info: [Copenhagen, Denmark : Published for the International Union of Crystallography by Munksgaard]
Pages: - Volume / Issue: 69 (2) Sequence Number: - Start / End Page: 284 - 297 Identifier: ISSN: 0907-4449