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

AutorStelter, M.; Molina, Rafael; Jeudy, S.; Kahn, R.; Abergel, C.; Hermoso, Juan A.
Fecha de publicación2014
EditorBlackwell Publishing
CitaciónActa Crystallographica Section D: Biological Crystallography 70: 1506- 1516 (2014)
ResumenA set of seven caged gadolinium complexes were used as vectors for introducing the chelated Gd3+ 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. © 2014 International Union of Crystallography.
Identificadoresdoi: 10.1107/S1399004714005483
issn: 1399-0047
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