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      Inference of macromolecular assemblies from crystalline state.

      1 ,

      Journal of molecular biology

      Elsevier BV

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          Abstract

          We discuss basic physical-chemical principles underlying the formation of stable macromolecular complexes, which in many cases are likely to be the biological units performing a certain physiological function. We also consider available theoretical approaches to the calculation of macromolecular affinity and entropy of complexation. The latter is shown to play an important role and make a major effect on complex size and symmetry. We develop a new method, based on chemical thermodynamics, for automatic detection of macromolecular assemblies in the Protein Data Bank (PDB) entries that are the results of X-ray diffraction experiments. As found, biological units may be recovered at 80-90% success rate, which makes X-ray crystallography an important source of experimental data on macromolecular complexes and protein-protein interactions. The method is implemented as a public WWW service.

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          Author and article information

          Journal
          J. Mol. Biol.
          Journal of molecular biology
          Elsevier BV
          0022-2836
          0022-2836
          Sep 21 2007
          : 372
          : 3
          Affiliations
          [1 ] European Bioinformatics Institute, Genome Campus, Hinxton, Cambridge CB10 1SD, UK.
          Article
          S0022-2836(07)00642-0
          10.1016/j.jmb.2007.05.022
          17681537

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