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. 2010 Nov 11;67(Pt 1):1–8. doi: 10.1107/S0108767310039140

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© Gruene and Sheldrick 2011

This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.

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Progress of fitting a ‘blob’ to the centre of the base. (a) ‘Blob’ selected after sorting the map voxels together with the 2.5 Å sphere used to find the centre of the base. (b) The sphere after convergence of the ‘centre of density’ together with the eigenvectors of the matrix . The length of each ‘vector’ corresponds to the value of its eigenvalue. (c) Search base (here a purine) aligned to the eigenvectors within the base plane. (d) Top three purines after simplex fitting. The CC values used for sorting are 0.992 (blue), 0.989 (cyan) and 0.988 (red). (e) The best fitting purine before (blue) and after (red) the gradient fitting. (f) The selected base with its Watson–Crick partner and the hydrogen bonding used for scoring.

Inline graphic — Progress of fitting a ‘blob’ to the centre of the base. (a) ‘Blob’ selected after sorting the map voxels together with the 2.5 Å sphere used to find the centre of the base. (b) The sphere after convergence of the ‘centre of density’ together with the eigenvectors of the matrix . The length of each ‘vector’ corresponds to the value of its eigenvalue. (c) Search base (here a purine) aligned to the eigenvectors within the base plane. (d) Top three purines after simplex fitting. The CC values used for sorting are 0.992 (blue), 0.989 (cyan) and 0.988 (red). (e) The best fitting purine before (blue) and after (red) the gradient fitting. (f) The selected base with its Watson–Crick partner and the hydrogen bonding used for scoring.