Data Management Plans for the Photon and Neutron Communities

This paper presents the interdisciplinary work undertaken by six photon and neutron research institutes to develop a common approach and implementation to data management plans in the context of the Photon and Neutron Open Science Cloud project. The paper introduces the context of the project and then describes the approach based on the concept of active data management plans and a common template of questions. The comparison of and choice of a common tool, the Data Stewardship Wizard, is then described. Finally, the deployment of the tool and its integration in the different facilities’ data workflows is described in more detail. The paper concludes with a summary of the achievements, the lessons learned, and which issues still need to be addressed

MXCuBE2: the dawn of MXCuBE Collaboration

MXCuBE2 is the second-generation evolution of the MXCuBE beamline control software, initially developed and used at ESRF – the European Synchrotron. MXCuBE2 extends, in an intuitive graphical user interface (GUI), the functionalities and data collection methods available to users while keeping all previously available features and allowing for the straightforward incorporation of ongoing and future developments. MXCuBE2 introduces an extended abstraction layer that allows easy interfacing of any kind of macromolecular crystallography (MX) hardware component, whether this is a diffractometer, sample changer, detector or optical element. MXCuBE2 also works in strong synergy with the ISPyB Laboratory Information Management System, accessing the list of samples available for a particular experimental session and associating, either from instructions contained in ISPyB or from user input via the MXCuBE2 GUI, different data collection types to them. The development of MXCuBE2 forms the core of a fruitful collaboration which brings together several European synchrotrons and a software development factory and, as such, defines a new paradigm for the development of beamline control platforms for the European MX user community. © Marcus Oscarsson et al. 201

MXCuBE3 Bringing MX Experiments to the WEB

International audienceOriginally conceived at ESRF and first deployed in 2005 MXCuBE, Macromolecular Xtallography Customized Beamline Environment, has with its successor MXCuBE2, become a successful international collaboration. The aim of the collaboration is to develop a beamline control application for macromolecular crystallography (MX) that are independent of underlying instrument control software and thus deployable at the MX beamlines of any synchrotron source. The continued evolution of the functionality offered at MX beamlines is to a large extent facilitated by active software development. New demands and advances in technology have led to the development of a new version of MXCuBE, MXCuBE3, The design of which was inspired by the results of a technical pre-study and user survey. MXCuBE3 takes advantage of the recent development in web technologies such as React and Redux to create an intuitive and user friendly application. The access to the application from any web browser further simplifies the operation and natively facilitates the execution of remote experiments

BioMAX the first macromolecular crystallography beamline at MAX IV Laboratory

BioMAX is the first macromolecular crystallography beamline at the MAX IV Laboratory 3 GeV storage ring, which is the first operational multi-bend achromat storage ring. Due to the low-emittance storage ring, BioMAX has a parallel, high-intensity X-ray beam, even when focused down to 20 μm × 5 μm using the bendable focusing mirrors. The beam is tunable in the energy range 5-25 keV using the in-vacuum undulator and the horizontally deflecting double-crystal monochromator. BioMAX is equipped with an MD3 diffractometer, an ISARA high-capacity sample changer and an EIGER 16M hybrid pixel detector. Data collection at BioMAX is controlled using the newly developed MXCuBE3 graphical user interface, and sample tracking is handled by ISPyB. The computing infrastructure includes data storage and processing both at MAX IV and the Lund University supercomputing center LUNARC. With state-of-the-art instrumentation, a high degree of automation, a user-friendly control system interface and remote operation, BioMAX provides an excellent facility for most macromolecular crystallography experiments. Serial crystallography using either a high-viscosity extruder injector or the MD3 as a fixed-target scanner is already implemented. The serial crystallography activities at MAX IV Laboratory will be further developed at the microfocus beamline MicroMAX, when it comes into operation in 2022. MicroMAX will have a 1 μm × 1 μm beam focus and a flux up to 1015 photons s with main applications in serial crystallography, room-temperature structure determinations and time-resolved experiments