Automatic protein structure solution from weak X-ray data

TitleAutomatic protein structure solution from weak X-ray data
Publication TypeJournal Article
Year of Publication2013
AuthorsSkubak, P., N.S. Pannu
JournalNature Communications
Volume4
Date PublishedNov
ISBN Number2041-1723
Accession NumberWOS:000328023900015
Keywordsaccuracy, cryo-em, crystal-structures, crystallography, free r-value, model, refinement, resolution, software
Abstract

Determining new protein structures from X-ray diffraction data at low resolution or with a weak anomalous signal is a difficult and often an impossible task. Here we propose a multivariate algorithm that simultaneously combines the structure determination steps. In tests on over 140 real data sets from the protein data bank, we show that this combined approach can automatically build models where current algorithms fail, including an anisotropically diffracting 3.88 angstrom RNA polymerase II data set. The method seamlessly automates the process, is ideal for non-specialists and provides a mathematical framework for successfully combining various sources of information in image processing.

DOI10.1038/Ncomms3777
Alternate JournalNat Commun

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