Current CRIMS – ISPyB communication status

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Presentation transcript:

Current CRIMS – ISPyB communication status

CRIMS, The CRystallization Information Management System Peter Murphy Michal Jamroz CRIMS, The CRystallization Information Management System Web-based software application crystallization laboratories Design and evaluation of experiments Integration of laboratory robots Automated data flow User defined interfaces Crystallization Imaging (Vis/UV) Liquid handling Automated crystal optimization QC EMBL collaboration More than 1500 users! Marquez Team, EMBL Grenoble Contact: marquez@embl.fr

Why is it needed? Current limitations We are measuring more and more samples A larger proportion of experiments are performed remotely or in fully automated mode (MASSIF) New applications data intensive automated crystallography large scale fragment screening Manual data entry is slow and error prone (reuse rather than duplicate) Discontinuous data flow between crystallization and data collection/processing New applications require integration of different data types from multiple sources Marquez Team, EMBL Grenoble Contact: marquez@embl.fr

Experimental flow (standard protocol) Crystallization Crystal harvesting Home lab Marquez Team, EMBL Grenoble Contact: marquez@embl.fr

Experimental flow (standard protocol) Crystallization Crystal harvesting Data collection Synchrotron Home lab Marquez Team, EMBL Grenoble Contact: marquez@embl.fr

Experimental flow (standard protocol) Crystallization Crystal harvesting Data collection Alejandro de Maria Olof Svensson Solange Delageniere Stephanie Monaco Token based authentication Synchrotron Home lab Marquez Team, EMBL Grenoble Contact: marquez@embl.fr

Experimental flow (standard protocol) Crystallization Crystal harvesting Data collection Alejandro de Maria Olof Svensson Solange Delageniere Stephanie Monaco Token based authentication HTTP requests Synchrotron Home lab Marquez Team, EMBL Grenoble Contact: marquez@embl.fr

Experimental flow (harvester @ beamline) Crystallization Crystal harvesting Data collection HTTP request crystal_uuid HTTP request Olof Svensson Synchrotron Home lab Marquez Team, EMBL Grenoble Contact: marquez@embl.fr

Status Consuming the RESTful ISPyB web services Retrieving Data Token based authentication Massif/Manual Forcing space groups Selecting beam size Selecting workflows & methods Retrieving Data Richer data for users Space groups Marquez Team, EMBL Grenoble Contact: marquez@embl.fr

Next developments transferring crystal coordinates to ISPyB and MXCuBE for fast crystal centring Automation of in situ data collection Implementing crystal groups and priorities standardize the API protocol communication between multiple home labs and different synchrotrons. Marquez Team, EMBL Grenoble Contact: marquez@embl.fr