• Media type: E-Article
  • Title: Redeployment of automated MrBUMP search-model identification for map fitting in cryo-EM
  • Contributor: Simpkin, Adam J.; Winn, Martyn D.; Rigden, Daniel J.; Keegan, Ronan M.
  • imprint: International Union of Crystallography (IUCr), 2021
  • Published in: Acta Crystallographica Section D Structural Biology
  • Language: Not determined
  • DOI: 10.1107/s2059798321009165
  • ISSN: 2059-7983
  • Keywords: Structural Biology
  • Origination:
  • Footnote:
  • Description: <jats:p>In crystallography, the phase problem can often be addressed by the careful preparation of molecular-replacement search models. This has led to the development of pipelines such as <jats:italic>MrBUMP</jats:italic> that can automatically identify homologous proteins from an input sequence and edit them to focus on the areas that are most conserved. Many of these approaches can be applied directly to cryo-EM to help discover, prepare and correctly place models (here called cryo-EM search models) into electrostatic potential maps. This can significantly reduce the amount of manual model building that is required for structure determination. Here, <jats:italic>MrBUMP</jats:italic> is repurposed to fit automatically obtained PDB-derived chains and domains into cryo-EM maps. <jats:italic>MrBUMP</jats:italic> was successfully able to identify and place cryo-EM search models across a range of resolutions. Methods such as map segmentation are also explored as potential routes to improved performance. Map segmentation was also found to improve the effectiveness of the pipeline for higher resolution (&lt;8 Å) data sets.</jats:p>