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Title: Likelihood-based molecular-replacement solution for a highly pathological crystal with tetartohedral twinning and sevenfold translational noncrystallographic symmetry

With the implementation of a molecular-replacement likelihood target that accounts for translational noncrystallographic symmetry, it became possible to solve the crystal structure of a protein with seven tetrameric assemblies arrayed translationally along the c axis. The new algorithm found 56 protein molecules in reduced symmetry (P1), which was used to resolve space-group ambiguity caused by severe twinning. Translational noncrystallographic symmetry (tNCS) is a pathology of protein crystals in which multiple copies of a molecule or assembly are found in similar orientations. Structure solution is problematic because this breaks the assumptions used in current likelihood-based methods. To cope with such cases, new likelihood approaches have been developed and implemented in Phaser to account for the statistical effects of tNCS in molecular replacement. Using these new approaches, it was possible to solve the crystal structure of a protein exhibiting an extreme form of this pathology with seven tetrameric assemblies arrayed along the c axis. To resolve space-group ambiguities caused by tetartohedral twinning, the structure was initially solved by placing 56 copies of the monomer in space group P1 and using the symmetry of the solution to define the true space group, C2. The resulting structure of Hyp-1, a pathogenesis-related class 10 (PR-10)more » protein from the medicinal herb St John’s wort, reveals the binding modes of the fluorescent probe 8-anilino-1-naphthalene sulfonate (ANS), providing insight into the function of the protein in binding or storing hydrophobic ligands.« less
Authors:
 [1] ;  [1] ;  [2] ;  [3] ; ;  [4] ;  [2]
  1. Institute of Bioorganic Chemistry, Polish Academy of Sciences, Noskowskiego 12/14, 61-704 Poznan (Poland)
  2. (Poland)
  3. National Cancer Institute, Argonne National Laboratory, Argonne, IL 60439 (United States)
  4. University of Cambridge, Wellcome Trust/MRC Building, Hills Road, Cambridge CB2 0XY (United Kingdom)
Publication Date:
OSTI Identifier:
22347780
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Crystallographica. Section D: Biological Crystallography; Journal Volume: 70; Journal Issue: Pt 2; Other Information: PMCID: PMC3940205; PMID: 24531481; PUBLISHER-ID: yt5061; OAI: oai:pubmedcentral.nih.gov:3940205; Copyright (c) Sliwiak et al. 2014; This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
Denmark
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALGORITHMS; CRYSTAL STRUCTURE; CRYSTALS; CURRENTS; IMPLEMENTATION; LIGANDS; MOLECULES; NAPHTHALENE; ORIENTATION; PROBES; SOLUTIONS; SPACE GROUPS; SYMMETRY; TWINNING