Resources available at XChem
Resources
Technique
Fragment Libraries
Diamond has a core set of fragment libraries, freely accessible to our industrial users. Talk to our Fragment Screening Team for Industry to discuss details of these and other libraries.
Targeting compound dispenser
Using high-resolution crystallisation plate images from our RockImager, the images are screened, and drops containing appropriate crystals are identified; coordinates for the Echo to dispense the compounds are chosen. 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 protects the crystal plate during the crystal harvesting process. As the user works through the list of crystals, the software records the status of the crystals and prevents the need for taking manual notes. It was originally developed to simplify and speed up the process of crystal harvesting and aid data management. Typically, 100-200 crystals/hour can be harvested. Shifters are commercially available via OLT.
In-house software
In-house software is available to help design, track, and execute soaking experiments. It is linked to a database to manage your experimental data.
X-ray data collection: MX beamlines
Data is collected in automated data collection mode: This allows for efficient data collection that is crucial to high-throughput screening. As standard on our MX beamlines, data are integrated automatically thanks to the existing processing infrastructure.
Data analysis
The data analysis pipeline at Diamond has tools that allow us to manage the large number of datasets produced in a fragment screening campaign. In addition to easy sorting and organising of data it provides an interface to PanDDA, and guides the validation workflow for PanDDA-derived models. PanDDA has become an invaluable part of our fragment screening platform. The software finds and extracts weak density from large numbers of datasets, allowing the analysis effort to be focused on datasets most likely to contain a bound ligand. This helps us quickly produce data that can be provided to chemists to generate follow up compounds.