Crystallographic ab initio protein structure solution below atomic resolution.

Rodríguez, Dayté D; Grosse, Christian; Himmel, Sebastian; González, César; de Ilarduya, Iñaki M; Becker, Stefan; Sheldrick, George M; Usón, Isabel · Nat Methods · 2009

basic_science · Level V

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Abstract

Ab initio macromolecular phasing has been so far limited to small proteins diffracting at atomic resolution (beyond 1.2 A) unless heavy atoms are present. We describe a general ab initio phasing method for 2 A 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 A.

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