A complement to the modern crystallographer's toolbox: caged gadolinium complexes with versatile binding modes.

Abstract : A set of seven caged gadolinium complexes were used as vectors for introducing the chelated Gd(3+) ion into protein crystals in order to provide strong anomalous scattering for de novo phasing. The complexes contained multidentate ligand molecules with different functional groups to provide a panel of possible interactions with the protein. An exhaustive crystallographic analysis showed them to be nondisruptive to the diffraction quality of the prepared derivative crystals, and as many as 50% of the derivatives allowed the determination of accurate phases, leading to high-quality experimental electron-density maps. At least two successful derivatives were identified for all tested proteins. Structure refinement showed that the complexes bind to the protein surface or solvent-accessible cavities, involving hydrogen bonds, electrostatic and CH-π interactions, explaining their versatile binding modes. Their high phasing power, complementary binding modes and ease of use make them highly suitable as a heavy-atom screen for high-throughput de novo structure determination, in combination with the SAD method. They can also provide a reliable tool for the development of new methods such as serial femtosecond crystallography.
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Article dans une revue
Acta Crystallographica Section D: Biological Crystallography, International Union of Crystallography, 2014, 70 (Pt 6), pp.1506-16
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http://hal.univ-grenoble-alpes.fr/hal-01130585
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Soumis le : jeudi 12 mars 2015 - 08:49:16
Dernière modification le : jeudi 24 mai 2018 - 15:59:21

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  • HAL Id : hal-01130585, version 1
  • PUBMED : 24914962

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Meike Stelter, Rafael Molina, Sandra Jeudy, Richard Kahn, Chantal Abergel, et al.. A complement to the modern crystallographer's toolbox: caged gadolinium complexes with versatile binding modes.. Acta Crystallographica Section D: Biological Crystallography, International Union of Crystallography, 2014, 70 (Pt 6), pp.1506-16. 〈hal-01130585〉

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