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Formation of bonds between atoms shifts the electron distribution from that of the free atoms, thus changing the Coulomb potential. The consequences of this effect are investigated in the context of electron crystallography of proteins, where chemical bonding effects are shown to significantly increase R factors that are calculated using free-atom scattering factors.
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The use of different atomic and molecular fragments is analyzed for reproducing the electrostatic potential of proteins in order to enhance structure refinement in electron crystallography.