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Etude systématique du non-isomorphisme de cristaux sous congélation

Abstract : It is generally assumed that the quality of X-ray diffraction data can be improved by merging data sets from several crystals. However this effect is only valid if the data sets used are from crystals that are structurally identical. It is found that frozen macromolecular crystals very often have relatively low structure identity (and are therefore not isomorphous) thus to obtain a real gain from multi-crystal data sets one needs to make a appropriate selection of structurally similar crystals. Statistical studies has been performed to find a suitable method for the description on non-isomorphism. The application of hierarchical cluster analysis, based on the matrix of the correlation coefficient between scaled intensities is proposed for the identification of isomorphic data sets. Multi-crystal single wavelength anomalous dispersion data sets from four different protein molecules have been probed to test for the applicability of this method. The use of hierarchical cluster analysis has permitted the selection of batches of data sets, which when merged together significantly improved the crystallographic indicators of the merged data and allowed the solution of the structure.
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Submitted on : Tuesday, October 23, 2012 - 12:47:31 PM
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Rita Giordano. Etude systématique du non-isomorphisme de cristaux sous congélation. Sciences agricoles. Université de Grenoble, 2012. Français. ⟨NNT : 2012GRENV024⟩. ⟨tel-00744489⟩

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