2024-03-30T00:23:07Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1416322017-12-18T13:37:56Zcom_10261_34com_10261_5col_10261_287
2016-12-19T12:33:09Z
urn:hdl:10261/141632
A complement to the modern crystallographer's toolbox: Caged gadolinium complexes with versatile binding modes
Stelter, M.
Molina, Rafael
Jeudy, S.
Kahn, R.
Abergel, C.
Hermoso, Juan A.
A 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.
2016-12-19T12:33:09Z
2016-12-19T12:33:09Z
2014
2016-12-19T12:33:12Z
artículo
Acta Crystallographica Section D: Biological Crystallography 70: 1506- 1516 (2014)
http://hdl.handle.net/10261/141632
10.1107/S1399004714005483
eng
Publisher's version
Sí
openAccess
Blackwell Publishing