Highlights on Data Processing and Structure Determination

Traditionally crystallographic structure determination has been viewed as a linear process with little to no feedback to the preceding steps. Furthermore, it did not develop with high-throughput operation in mind, so that, in most respects, it still presents a challenge for complete automation. This section in BIOXHIT aimed to assess the potential of feedback in consolidating the whole process, and to design and implement a structure determination pipeline whose use ensures the success of the diffraction experiment at the earliest possible stage, and which allows direct feedback to data collection and even decisions in choices of strategy. Robust steps have been taken in this direction, with an unprecedented degree of synergy and coordination between different Partners, both in terms of hardware and of software. The paradigm of Smart Data Collection has actually started to become a reality, and the practical impact of the new capabilities put in place has been strikingly demonstrated by successful experiments, which would have been beyond reach a short time ago. The central part of these activities, devoted to structure determination, has seen very significant advances in both the individual techniques and their degree of integration.