Hierarchical analysis of promolecular full electron-density distributions: Description of protein structure fragments

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Résumé

A theoretical method is applied to describe protein structures in terms of hierarchically related substructures. The approach is based on the location of local maxima (peaks) in promolecular electron-density (ED) distributions established at various smoothing levels. Promolecular ED distributions are generated using either the Promolecular Atom Shell Approximation (PASA) representation or the ED are calculated using the Cromer-Mann coefficients. The analysis of the decomposition patterns of a protein structure in its native and hypothetical extended conformations showed that the amino-acid residues have a similar decomposition pattern regardless of their position in the protein sequence, the protein conformation and the influence of the crystal packing. A link is proposed with model-building tools in protein structure determination from diffraction data.
langue originaleAnglais
Pages (de - à)1254-1265
Nombre de pages12
journalActa crystallographica. Section D. Biological crystallography
Volume60
Numéro de publication7
Les DOIs
Etat de la publicationPublié - 1 juil. 2004

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