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Structure Refinement at Atomic Resolution

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Protein Crystallography

Part of the book series: Methods in Molecular Biology ((MIMB,volume 1607))

Abstract

X-Ray diffraction data at atomic resolution, i.e., beyond 1.2 Å, provide the most detailed and reliable information we have about the structure of macromolecules, which is especially important for validating new discoveries and resolving subtle issues of molecular mechanisms. Refinement at atomic resolution allows reliable interpretation of static disorder and solvent structure, as well as modeling of anisotropic atomic vibrations and even of H atoms. Stereochemical restraints can be relaxed or removed, providing unbiased information about macromolecular stereochemistry, which in turn can be used to define improved conformation-dependent libraries, and the surplus of data allows estimation of least-squares uncertainties in the derived parameters. At ultrahigh resolution it is possible to study charge density distribution by multipolar refinement of electrons in non-spherical orbitals.

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Author information

Authors and Affiliations

  1. Faculty of Chemistry, Department of Crystallography, A. Mickiewicz University, Ul. Umultowska 89b, 61-614, Poznan, Poland

    Mariusz Jaskolski

  2. Center for Biocrystallographic Research, Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland

    Mariusz Jaskolski

Authors
  1. Mariusz Jaskolski
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Corresponding author

Correspondence to Mariusz Jaskolski .

Editor information

Editors and Affiliations

  1. Macromolecular Crystallography Laboratory, National Cancer Institute, Frederick, Maryland, USA

    Alexander Wlodawer

  2. Synchrotron Radiation Research Section, MCL, National Cancer Institute, Argonne National Laboratory, Argonne, Illinois, USA

    Zbigniew Dauter

  3. Department of Crystallography, Faculty of Chemistry, A. Mickiewicz University, Poznan, Poland

    Mariusz Jaskolski

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Jaskolski, M. (2017). Structure Refinement at Atomic Resolution. In: Wlodawer, A., Dauter, Z., Jaskolski, M. (eds) Protein Crystallography. Methods in Molecular Biology, vol 1607. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-7000-1_22

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  • DOI: https://doi.org/10.1007/978-1-4939-7000-1_22

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  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-6998-2

  • Online ISBN: 978-1-4939-7000-1

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