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@ARTICLE{Beton:613804,
      author       = {Beton, Joseph G. and Mulvaney, Thomas and Cragnolini,
                      Tristan and Topf, Maya},
      title        = {{C}ryo-{EM} structure and {B}-factor refinement with
                      ensemble representation},
      journal      = {Nature Communications},
      volume       = {15},
      number       = {1},
      issn         = {2041-1723},
      address      = {[London]},
      publisher    = {Nature Publishing Group UK},
      reportid     = {PUBDB-2024-05631},
      pages        = {444},
      year         = {2024},
      abstract     = {Cryo-EM experiments produce images of macromolecular
                      assemblies that are combined to produce three-dimensional
                      density maps. Typically, atomic models of the constituent
                      molecules are fitted into these maps, followed by a
                      density-guided refinement. We introduce TEMPy-ReFF, a method
                      for atomic structure refinement in cryo-EM density maps. Our
                      method represents atomic positions as components of a
                      Gaussian mixture model, utilising their variances as
                      B-factors, which are used to derive an ensemble description.
                      Extensively tested on a substantial dataset of 229 cryo-EM
                      maps from EMDB ranging in resolution from 2.1-4.9 Å with
                      corresponding PDB and CERES atomic models, our results
                      demonstrate that TEMPy-ReFF ensembles provide a superior
                      representation of cryo-EM maps. On a single-model basis, it
                      performs similarly to the CERES re-refinement protocol,
                      although there are cases where it provides a better fit to
                      the map. Furthermore, our method enables the creation of
                      composite maps free of boundary artefacts. TEMPy-ReFF is
                      useful for better interpretation of flexible structures,
                      such as those involving RNA, DNA or ligands.},
      cin          = {CSSB-LIV/UKE-MT},
      ddc          = {500},
      cid          = {$I:(DE-H253)CSSB-LIV_UKE-MT-20220525$},
      pnm          = {899 - ohne Topic (POF4-899)},
      pid          = {G:(DE-HGF)POF4-899},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:38200043},
      UT           = {WOS:001141040600019},
      doi          = {10.1038/s41467-023-44593-1},
      url          = {https://bib-pubdb1.desy.de/record/613804},
}