Table 1 Fitting of electron density by PanDDA or manually gives similar results.

From: Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures

 

No of PR agrees

PanDDA more PR than manual

PanDDA less PR than manual

No of SM agrees

No with >0 PR PanDDA

No with >0 PR manual

PDHK2

62

6

15

63

55

53

Hsp90

68

15

0

63

36

29

  1. Comparison of the results from PanDDA and manual fitting of diffraction data from the different CRMs soaked into both PDHK2 and Hsp90 crystals.
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