The ESRF and EMBL-Grenoble have long worked together on the automation of experiments in macromolecular crystallography (MX). This reached its peak in the form of a new beamline on MASSIF-1 (ID30A-1) at the ESRF that fully automates the process of mounting, locating, centring to the optimal diffraction volume, characterising and collecting data, if possible, from multiple cryo-cooled crystals. The EMBL-Grenoble co-responsible for MASSIF-1 is Matthew Bowler, a member of the Synchrotron Crystallography Team, who commissioned the beamline and has been involved in the MASSIF project since its inception.
MASSIF-1 returned to user operation in August 2020 following the ESRF Extremely Brilliant Source (EBS) upgrade with exceptional X-ray characteristics. To ensure it remains at the forefront of automated data collection developments, MASSIF-1 underwent a major upgrade in 2020 with the installation of an EMBL purchased MD2S and versatile EMBL-ESRF developed FlexHCD sample changer. These new instruments allow for an increased throughput to take advantage of the new ESRF-EBS X-ray beam characteristics. Further upgrades are planned for 2021, including the installation of a CrystalDirect harvester directly on the beamline. This will allow the development of new automated data collection protocols incorporating sophisticated diffraction optimisation methods such as in situ crystal characterization and dehydration experiments.
As MASSIF-1 is fully automatic, data are collected in a consistent manner that allows the accumulation and comparison of a large amount of information that was previously unknown, including the exact dimensions of crystals and deeper information about their quality. This information together with new data analysis routines could eventually provide additional feedback in the optimisation of automated diffraction experiments.
MASSIF-1 is a unique facility for the high throughput, fully automatic characterisation and data collection of macromolecular crystals. This service is not designed to replace user visits to the synchrotron, but rather to do the hard work of screening crystals or collecting routine data sets through the night, freeing researchers to spend more time on challenging data collection problems and study of the underlying biology.
These services are hugely popular, with hundreds of samples processed weekly, ranging from initial hits from crystallisation experiments to large-scale data set collection for drug discovery programmes. The automatic routines developed are often able to locate crystals more effectively than the human eye and in many cases have obtained higher resolution data sets, as all positions within a sample can be evaluated for diffraction quality. Beam time is booked flexibly and samples then enter a queuing system. Users interact with the beamline by describing experimental requirements that are used by the beamline software to set data collection parameters, via ISPyB, where results can also be viewed and downloaded.
MASSIF-1 is run as a collaboration between the EMBL-Grenoble Synchrotron Crystallography Team and the ESRF Structural Biology Group. See the MASSIF1 webpage for more information on the technical details and the ESRF website for application details.
