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High Resolution Macromolecular Crystallography

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Advancing Methods for Biomolecular Crystallography

Abstract

Atomic resolution is achieved when diffraction data extend beyond 1.2 Å. Structure refinement at this resolution allows anisotropic ADPs, reliable interpretation of static disorder, solvent structure and H atoms. Stereochemical restraints can be relaxed or removed, providing unbiased high-quality information about macromolecular stereochemistry, which in turn can be used to define improved conformation-dependent libraries. The surplus of data allows estimating least-squares uncertainties in the derived parameters, analogously to small-molecule standards. Atomic resolution data provide the most reliable information about macromolecular structure, especially important for validating new discoveries or resolving subtle issues of molecular mechanisms. At ultrahigh resolution it is possible to study charge density distribution by multipolar refinement of electrons in non-spherical orbitals. The current limit for macromolecular crystal X-ray diffraction is 0.55 Å for nucleic acids (Z-DNA) and 0.48 Å for proteins (crambin).

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Author information

Authors and Affiliations

  1. Department of Crystallography, Faculty of Chemistry, Adam Mickiewicz University, Poznan, Poland

    Mariusz Jaskolski

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

    Mariusz Jaskolski

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  1. Mariusz Jaskolski
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Correspondence to Mariusz Jaskolski .

Editor information

Editors and Affiliations

  1. , Department of Haematology, University of Cambridge, Hills Road, Cambridge, CB2 0XY, United Kingdom

    Randy Read

  2. Fac.des Sciences et des Technologies, Physics Department, Université de Lorraine, Blvd. des Aiguillettes 1, Vandoeuvre-lès-Nancy, 54506, France

    Alexandre G. Urzhumtsev

  3. , Institute of Mathematical Problems of Bi, Russian Academy of Sciences, Institutskaya st. 4, Pushchino, 142290, Russia

    Vladimir Y. Lunin

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Jaskolski, M. (2013). High Resolution Macromolecular Crystallography. In: Read, R., Urzhumtsev, A., Lunin, V. (eds) Advancing Methods for Biomolecular Crystallography. NATO Science for Peace and Security Series A: Chemistry and Biology. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-6232-9_23

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