Figure 3
Tree search with pruning MR search strategy for a crystal with four search components in the asymmetric unit. Row 1 represents the results of the search for the first component, where seven of eight solutions meet the selection criteria. Row 2 represents the results from the search for the second component. The search is performed using the seven possible placements for the first component as the background for seven separate searches for the second component. 13 of the 22 results of the seven searches that do not meet the selection criteria are pruned from the search tree. At the end of this step, two of the four components have been placed in nine potential solutions. Row 3 represents the results from the search for the third component. As the percentage of the total scattering being modelled increases so does the signal-to-noise ratio of the search and there is better discrimination of the best solution in this step, where 17 of 23 branches are pruned. Row 4 represents the results of searching for the fourth and final component. The correct solution, which includes placements for all four components, stands out well above the noise. The history of this solution can be traced through the search tree (shown in black) |