In less than three months of operation more than 6 million diffraction images have been collected from 4126 samples 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.
Passerelle EDM and its graphical workflow models definitely make it easier for us to collaborate on the automation of our MX experiments. After a limited introduction, they become almost self-documenting.
The integration of Passerelle’s execution traces with its graphical models allows our scientists to understand in detail what happened in each step of each experimental run.
My experience so far is so good that all workflows on all other MX beamlines (ID23EH1, ID23EH2, ID29, ID30A3 and BM14) have been moved to the BES / Passerelle EDM
The workflow was consistent and accurate, with excellent centering
It is reassuring that the programs found a crystal we missed on the manual run
The results [obtained] are currently causing excitement amongst a project team here
Initial experiments have been very successful, with users complimenting the accuracy, efficiency and simplicity of the facility.
Passerelle workflows have already been used successfully at the ESRF and the EMBL for some time on the existing beamlines for macromolecular crystallography (MX). Workflows have been implemented for partially automated MX experiments and for the analysis of the obtained scientific data sets. This was done via the open-source integration of a Passerelle engine in DAWN, which was linked to the MxCuBE control GUI used by scientists.
The new “Massively Automated Sample Selection Integrated Facility” (MASSIF1) beamline at the ESRF, operational since September 2014, introduced the next level of automation.
For such complex experimental requirements, the introduction of a fully-featured and modular workflow server offers many advantages. Based on the positive results with Passerelle in the past, and on a successful pilot performed in close collaboration between ESRF and iSencia, Passerelle EDM was selected as the strategic MASSIF workflow solution.
The following features of Passerelle EDM are important for ESRF & EMBL :
* A robust and scalable server-based workflow engine.
* An open platform, able to support the complete experiment cycle, from crystal alignment up to results storage in the LIMS database, ISPyB.
* A rich team-oriented web-based UI to edit workflow models, including advanced versioning.
* Graphical workflows, allowing scientists to maintain and discuss workflow designs.
* Complete execution tracing for provenance, step-by-step timing and error information.
* Ease-of-integration in the MxCuBE control environment via REST-based web-services.
* Ease-of-integration within the EDNA framework and other existing Python tools.
* Ready for future use-cases, including rules-based analysis and decision processes.