Ionic scattering factors of atoms that compose biological molecules

IUCrJ
Koji YonekuraSaori Maki-Yonekura

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.

References

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Citations

Sep 11, 2018·Acta Crystallographica. Section D, Structural Biology·Pavel V AfonineAlexandre Urzhumtsev
Dec 24, 2018·Acta Crystallographica. Section A, Foundations and Advances·Max T B ClabbersJan Pieter Abrahams
Mar 2, 2019·Acta Crystallographica. Section A, Foundations and Advances·Prashant KumarPaulina Maria Dominiak
Feb 20, 2020·Structural Dynamics·Brent L Nannenga
Jan 21, 2021·Frontiers in Molecular Biosciences·Kiyofumi TakabaKoji Yonekura
Mar 2, 2021·Acta Crystallographica. Section D, Structural Biology·Max T B Clabbers, Hongyi Xu
Jan 9, 2020·Journal of Structural Biology·J L VilasC O S Sorzano
Aug 1, 2020·Progress in Biophysics and Molecular Biology·Maximilian BeckersCarsten Sachse

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Methods Mentioned

BETA
X-ray
electron scattering
electron crystallography
ionic scattering

Software Mentioned

scsumrhofft
scatcurvefit
MCDF
ScatCurve
py
Gaussian
PHENIX
GRASP2K

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