Open AccessOn the combination of molecular replacement and single‐wavelength anomalous diffraction phasing for automated structure determination
Author(s) -
Panjikar Santosh,
Parthasarathy Venkataraman,
Lamzin Victor S.,
Weiss Manfred S.,
Tucker Paul A.
Publication year - 2009
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444909029643
Subject(s) - phaser , molecular replacement , diffraction , computer science , resolution (logic) , set (abstract data type) , wavelength , phase (matter) , optics , data set , physics , crystallography , chemistry , artificial intelligence , crystal structure , programming language , quantum mechanics
A combination of molecular replacement and single‐wavelength anomalous diffraction phasing has been incorporated into the automated structure‐determination platform Auto‐Rickshaw . The complete MRSAD procedure includes molecular replacement, model refinement, experimental phasing, phase improvement and automated model building. The improvement over the standard SAD or MR approaches is illustrated by ten test cases taken from the JCSG diffraction data‐set database. Poor MR or SAD phases with phase errors larger than 70° can be improved using the described procedure and a large fraction of the model can be determined in a purely automatic manner from X‐ray data extending to better than 2.6 Å resolution.