Acta Crystallogr D Biol Crystallogr. 2009 Oct;65(Pt 10):1089-97. Epub 2009 Sep 16.

On the combination of molecular replacement and single-wavelength anomalous diffraction phasing for automated structure determination.

Panjikar S, Parthasarathy V, Lamzin VS, Weiss MS, Tucker PA.

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EMBL Hamburg Outstation, D-22603 Hamburg, Germany. panjikar@embl-hamburg.de

Abstract

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 degrees 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 A resolution.

PMID:: 19770506; [PubMed - indexed for MEDLINE]
PMCID:: PMC2756167

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