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Crystallographic ab initio protein structure solution below atomic resolution


Ab initio macromolecular phasing has been so far limited to small proteins diffracting at atomic resolution (beyond 1.2 Å) unless heavy atoms are present. We describe a general ab initio phasing method for 2 Å data, based on combination of localizing model fragments such as small á-helices with Phaser and density modification with SHELXE. We implemented this approach in the program Arcimboldo to solve a 222-amino-acid structure at 1.95 Å.

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Figure 1: Overall and detailed quality of the resulting phases.

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This work was supported by the European Union Integrated Project Biocrystallography (X) on a highly integrated technology platform for European Structural Genomics, the Spanish Ministry of Science and Innovation (grant BIO2006-06653), Fonds der Chemischen Industrie, Deutsche Forschungsgemeinschaft (DFG-IRTG1422) and the Max Planck Society. D.D.R. thanks Consejo Superior de Investigaciones Científicas for grant I3PMas_08_00057 for the Master in Crystallography and Crystallization, Universidad Internacional Menéndez Pelayo. We are also grateful to Institut d'Estadística de Catalunya for its contribution to grid computing.

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All authors contributed extensively to the work presented in this paper.

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Correspondence to Isabel Usón.

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Supplementary Figures 1–2, Supplementary Table 1 and Supplementary Results (PDF 1020 kb)

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Rodríguez, D., Grosse, C., Himmel, S. et al. Crystallographic ab initio protein structure solution below atomic resolution. Nat Methods 6, 651–653 (2009).

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