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![[Figure 5]](jv5006fig5mag.jpg)
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Figure 5
Plot of crystals (`hits') versus internal diversity cutoff. The hits axis gives the total count of structures from the NR PDB which have crystals that grew from the conditions in the different versions of the Shotgun II screen (light blue). In dark blue are the number of conditions in that screen which are also in the 0.0 screen (for 0.0 there is total overlap). As the internal diversity (average C6 distance) becomes greater, the screens become more diverse; that is, they cover more of chemical space, but become less effective in recapitulating the crystals used to produce PDB structures. This is seen in the decreasing fraction of shared proteins between 0.0 and 0.X screens: the proteins hit by the 0.5 screen include less than half of those hit by the 0.0 screen, accounting for slightly more than half of the 0.5 screen itself. The Shotgun II screen with a 0.2 internal diversity cutoff was chosen to maximize both hits and chemical diversity. |
![[Figure 5]](jv5006fig5.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
