Beschreibung:
<jats:p>Drug and fragment screening at X-ray crystallography beamlines has been a huge success. However, it is inevitable that more high-profile biological drug targets will be identified for which high-quality, highly homogenous crystal systems cannot be found. With increasing heterogeneity in crystal systems, the application of current multi-data-set methods becomes ever less sensitive to bound ligands. In order to ease the bottleneck of finding a well behaved crystal system, pre-clustering of data sets can be carried out using <jats:italic>cluster</jats:italic>4<jats:italic>x</jats:italic> after data collection to separate data sets into smaller partitions in order to restore the sensitivity of multi-data-set methods. Here, the software <jats:italic>cluster</jats:italic>4<jats:italic>x</jats:italic> is introduced for this purpose and validated against published data sets using <jats:italic>PanDDA</jats:italic>, showing an improved total signal from existing ligands and identifying new hits in both highly heterogenous and less heterogenous multi-data sets. <jats:italic>cluster</jats:italic>4<jats:italic>x</jats:italic> provides the researcher with an interactive graphical user interface with which to explore multi-data set experiments.</jats:p>