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A comparison between experimental and theoretical aspherical-atom scattering factors for charge-density refinement of large molecules

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The differences between two databases describing the polypeptide main chain in terms of charge-density parameters, directly usable in protein structure refinements, are discussed. These databases contain averaged multipole populations of peptide pseudo-atoms obtained from refinement against theoretical simulated data and against high-resolution experimental data on small peptide or amino acid molecules. The main discrepancy becomes apparent when electrostatic properties are calculated.

Keywords: charge density; database; electron density; macromolecular crystallography; polypeptides; protein crystallography

Document Type: Research Article


Publication date: 2004-05-01

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