Data processing
Rugnux
Takes a macromolecular diffraction dataset, a synchrotron rotation sweep or XFEL serial stills, from the
images to merged data: spot finding, indexing, integration, scaling and merging, with the
space group, cell and resolution decided from the data and a report that says on what
evidence. Writes .mtz, .cif and .hkl for the programs
that come next. Given an atomic model it goes on to a refined structure: the model is placed
(as a rigid body or by molecular replacement) and refined, and the maps and the unexplained
difference-density blobs are written beside it. Validated on public data:
over 200 rotation datasets and
eleven XFEL serial datasets.