title: ContaMinerand ContaBase: a webserver and database for early identification of unwantedly crystallized protein contaminants.
abstract: Solving the phase problem in protein X-ray crystallography relies heavily on the identity of the crystallized protein, especially when molecular replacement (MR) methods are used. Yet, it is not uncommon that a contaminant crystallizes instead of the protein of interest. Such contaminants may be proteins from the expression host organism, protein fusion tags or proteins added during the purification steps. Many contaminants co-purify easily, crystallize and give good diffraction data. Identification of contaminant crystals may take time, since the presence of the contaminant is unexpected and its identity unknown. A webserver (ContaMiner) and a contaminant database (ContaBase) have been established, to allow fast MR-based screening of crystallographic data against currently 62 known contaminants. The web-basedContaMiner(available at http://strube.cbrc.kaust.edu.sa/contaminer/) currently produces results in 5 min to 4 h. The program is also available in a github repository and can be installed locally.ContaMinerenables screening of novel crystals at synchrotron beamlines, and it would be valuable as a routine safety check for 'crystallization and preliminary X-ray analysis' publications. Thus, in addition to potentially saving X-ray crystallographers much time and effort,ContaMinermight considerably lower the risk of publishing erroneous data.
authors.affiliation: King Abdullah University of Science and Technology (KAUST) , Center for Computational Bioscience Research (CBRC), Division of Biological and Environmental Sciences and Engineering (BESE), Thuwal, 23955-6900, Saudi Arabia.
authors.forename: Arnaud
authors.initials: A
authors.lastname: Hungler
authors.affiliation: King Abdullah University of Science and Technology (KAUST) , Center for Computational Bioscience Research (CBRC), Division of Biological and Environmental Sciences and Engineering (BESE), Thuwal, 23955-6900, Saudi Arabia.
authors.forename: Afaque
authors.initials: A
authors.lastname: Momin
authors.affiliation: Fachbereich Biologie, Universität Konstanz , M647, D-78457 Konstanz, Germany.
authors.forename: Kay
authors.initials: K
authors.lastname: Diederichs
authors.affiliation: King Abdullah University of Science and Technology (KAUST) , Center for Computational Bioscience Research (CBRC), Division of Biological and Environmental Sciences and Engineering (BESE), Thuwal, 23955-6900, Saudi Arabia.
authors.forename: Stefan T
authors.initials: ST
authors.lastname: Arold
keywords: computer programs; contaminant crystals; diffraction; molecular replacement