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Diamond has a core set of fragment libraries, freely accessible to our industrial users. Full details are available on our website
TeXRank for ranking crystallisation images
The TeXRank program processes, within a few minutes, high resolution crystallisation plate images from our RockImager, identifies images likely to contain crystals and classifies them from most likely to least likely to contain crystals. The graphical user interface allows, for each selected well, the definition of the transfer coordinates to be used by the Echo.
Echo Acoustic Liquid Handler
Thanks to our Echo Acoustic Liquid Handlers, compounds are quickly and accurately dispensed via ultrasonic pulses from one of our fragment libraries to the relevant wells from the crystallisation plate(s). This way, it takes less than a minute to transfer hundreds of compounds.
Shifter for crystal harvesting
The Shifter is a microscope x-y stage that handles unsealing and resealing as well as automatically tracking samples. It was originally developed at Diamond to simplify and speed up the process of crystal harvesting and aid data management.
Typically >100 crystals/hour can be harvested. (Current record: 200 xtals per hour, sustained.) Shifters are commercially available via OLT
SoakDB for managing the entire soak/harvest experiment
SoakDB is a LIMS-in-a-box for the entire soaking and harvesting experiment. From here, the experiment is designed, the fragments are tracked, and the output of the various programs and machines gathered into one place.
X-ray data collection: beamline I04-1
This beamline enables data to be collected in automated, unattended mode: crystal-to-crystal is <2min for strong diffracting crystals (60sec X-ray exposure), so that close to 700 datasets can be collected in 24 hours, fully unattended. As per standard on our MX beamlines, data are integrated automatically thanks to the existing processing infrastructure.
XChemExplorer for analysing the data
XChemExplorer (XCE) is the counterpart to SoakDB on the data analysis side. It manages large-scale processing and analysis of X-ray data, provides an interface to PanDDA, and guides the validation workflow for PanDDA-derived models. It is enormously powerful, and an eye-opener if you've been trying to get through your structures using ccp4 or phoenix.
PanDDA for finding hits
PanDDA has become an invaluable part of our fragment screening platform. The software finds and extracts weak density from large numbers of datasets, so that one focuses only on datasets/samples most likely to contain a bound ligand.