ionic scattering factors of atoms that compose biological molecules

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ID: 159116
2018
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Abstract
Ionic scattering factors of atoms that compose biological molecules have been computed by the multi-configuration Dirac–Fock method. These ions are chemically unstable and their scattering factors had not been reported except for O−. Yet these factors are required for the estimation of partial charges in protein molecules and nucleic acids. The electron scattering factors of these ions are particularly important as the electron scattering curves vary considerably between neutral and charged atoms in the spatial-resolution range explored in structural biology. The calculated X-ray and electron scattering factors have then been parameterized for the major scattering curve models used in X-ray and electron protein crystallography and single-particle cryo-EM. The X-ray and electron scattering factors and the fitting parameters are presented for future reference.
Reference Key
yonekura2018iucrjionic Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Koji Yonekura;Rei Matsuoka;Yoshiki Yamashita;Tsutomu Yamane;Mitsunori Ikeguchi;Akinori Kidera;Saori Maki-Yonekura
Journal european journal of orthopaedic surgery & traumatology : orthopedie traumatologie
Year 2018
DOI
10.1107/S2052252518005237
URL
http://scripts.iucr.org/cgi-bin/paper?S2052252518005237
Keywords
X-ray crystallography imaging form factors

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