Ionic scattering factors of atoms that compose biological molecules

IUCrJ

Yonekura, K.¹  Matsuoka, R.² 

[1] Biostructural Mechanism Laboratory, RIKEN SPring-8 Center, 1-1-1 Kouto, Sayo, Hyogo 679-5148, Japan;Computational Life Science Laboratory, Graduate School of Medical Life Science, Yokohama City University, 1-7-29, Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045, Japan

关键词: FORM FACTORS;    ELECTRON CRYSTALLOGRAPHY;    SINGLE-PARTICLE CRYO-EM;    STRUCTURE REFINEMENT;    X-RAY CRYSTALLOGRAPHY;    IMAGING;    STRUCTURE DETERMINATION;   

DOI  :  10.1107/S2052252518005237

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

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.

【 授权许可】

CC BY