Automatic structure determination for small molecule crystallography
H. Kanda, Tomoya Higashi, Masataka Maeyama · Acta Crystallographica Section A Foundations of Crystallography · 2011
Poster Sessions C599and its outcomes may be also used to constraint the generation of more reliable structural models.The method has been applied to a large number of protein test structures, showing a good discriminant power with respect to the complexity of the structure, the space group symmetry and the presence of additional beta domains.The accuracy in the determination of the direction of the alpha helix depends on its length, and only helices greater than ten residues may be found with a reliable precision.The automatic procedure has been tested in Matlab and will be included in the software package ILMILIONE, devoted to protein crystal structure solution [3].