Digital resolution optimization

Fragments at double-digit millimolar concentrations are usually soaked into pre-formed crystals, though sometimes co-crystalhzation is used. Robotic systems handle the crystals and the data are collected using a standard X-ray source or the quicker and better (but less easily accessible) synchrotron radiation. Software hke Astex s AutoSolve is used to automate data analysis and interpretation. The end result can be tremendously useful high-resolution pictures of fragment-binding that can jumpstart subsequent SBDD optimization efforts. 

Figure 25.2 (bottom panel) contains the MS/MS spectrum of thioredoxin with the precursor suppressor ON and optimized for precursor (10,000 laser shots). The data collected were with the default MS-MS 2 kV Positive Sensitivity operating mode with the CID OFF (i.e., no target gas in collision cell) and the timed ion selector (TIS) set at a resolution of 100 Da with a 1.0 bin size for the digitizer. 

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