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![[Figure 5]](gi5025fig5mag.jpg)
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Figure 5
Evaluation of FragMAX performance. (a) Close-up view of the binding pocket for a hit found with FragMAXapp in a screening experiment with human carbonic anhydrase II. No ligand-related electron-density peaks were observed in a (2m|Fo| − D|Fc|) electron-density map from an autorefined method (i.e. direct output from DIMPLE, FSpipeline or BUSTER) contoured at 0.2973/1.1370 e Å−3 (1.50 r.m.s.d.). In contrast, PanDDA analysis and the corresponding event map revealed the ligand, and its relevance can be assessed by comparing the event map with the average map created with apo data sets. The figure shows the event map and the average map side by side, as available in FragMAXapp. Bottom: structure of the hit compound (left) and radial plot for the ligand-fit metrics (right) generated using the PanDDA giant scripts. (b) Comparison of the numbers of hits found with different proteins employing three different data-analysis approaches: a manual examination of unexplained density peaks found by Coot (`Classic', green bars), PanDDA analysis of a single combination of data-processing and structure-refinement pipelines (`Standard PanDDA', grey) and PanDDA analysis of the best solutions, defined by highest resolution, lowest R factors and highest ISa, from 18 possible combinations of data-analysis and structure-refinement pipelines offered in FragMAXapp (`FragMAXapp', orange). Endothiapepsin (hit rate = 30%) and Aar/RNaseH (hit rate = 21%) are user project targets; hCAII, human carbonic anhydrase II (hit rate = 15%); PROK, proteinase K (hit rate = 13%). The described hit rate is based on FragMAXapp analysis. |
![[Figure 5]](gi5025fig5.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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