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![[Figure 9]](ju5083fig9mag.jpg)
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Figure 9
`Final model selection using WAXSiS' Tab. In the `Downloads of processed loaded data' field, there are links for downloading the starting structure and the I(q) and P(r) calculated from it, together with the corresponding experimental data. The `Additional adjacent frame count' field comes next (2 in this case), followed by the `WAXSiS convergence mode' (`Normal' here). The experimental I(q) is shown (blue) in the top-left graph, overlaid with that calculated by WAXSiS on the starting structure (orange, with the residuals/SDs displayed below it), while in the top-right graph it is overlaid with the NNLS results (contributing models, various colors; orange is the fitted curve, with the residuals/SDs also displayed). Below these graphs, on the right there is a list of the NNLS-selected models with their percentage contribution, and on the left a P(r) plot with the experimentally derived curve (blue), that calculated on the starting model (orange) and a reconstructed curve using the P(r) computed on the structures selected by the WAXSiS NNLS, weighted by the percentage contribution. The residuals for the starting model and reconstructed P(r) versus the experimentally derived curves are shown below the main graph. Below the P(r) graph, two histogram plots are shown. On top is that of the percentage contribution versus Rg values for the selected models (bars, hovering the mouse will reveal model number, percentage and Rg), with three inverted triangles reporting the Rg values of the starting structure (blue), the weighted average of the selected models (green) and that calculated from the experimentally derived P(r) (brown). In the second plot, the Rg value frequency of the entire pool and of the sub-selected pool are reproduced. At the bottom of the page there is a JSmol window with the NNLS-selected models, color-coded as in the NNLS fit and histogram plots. |
![[Figure 9]](ju5083fig9.jpg)
 | JOURNAL OF APPLIED CRYSTALLOGRAPHY |
ISSN: 1600-5767
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