Instruct/CIISB course on fragment screening using crystallography laboratory equipment

  • 5 – 6 April 2018
  • Vestec


Fragment-screening (FS) is a popular approach to identify the binding of small organic molecules (fragments) to protein targets. This may be done to elucidate the function of a protein or to identify target-binding chemical structures, which then may be developed into inhibitors in a process called lead compound discovery.

Type of event: Workshop
Core facility: CF Diffraction Techniques
Partner: BIOCEV

Fragment screening campaigns require the availability of a library (or libraries) of low-molecular weight compounds, several of which are accessible to the public.

A campaign normally takes place in two stages: an initial stage of pre-screening using biochemical or biophysical methods, such as thermal shift assay or Surface Plasmon Resonance.

Afterwards, the most suitable method for the second stage of fragment screening is undoubtedly X-ray crystallography, using crystals of the target macromolecule. For convenience, in-situ screening can be performed, using crystals in 96-well trays. Until recently, such screenings were normally done at synchrotron radiation sources, well equipped for in-situ diffraction.

Recently, the availability of high-flux laboratory X-ray sources (based on liquid Gallium alloy jet technology for the anode material) together with the availability of commercial stages for in-situ diffraction means that the second stage of fragment screening can be performed in well-equipped macromolecular crystallography laboratories.

The first aim of the workshop is to introduce fragment-screening practices to the audience.
The second aim is to demonstrate, in a practical way, the feasibility of such laboratory fragment screening campaigns. For this reason, the workshop will take place at the Centre of Molecular Structure (CMS), Institute of Biotechnology CAS v.v.i., BIOCEV in Vestec, which is one of the components of CIISB and is one of the Instruct CZ sites.

For X-ray diffraction, the CMS is equipped with a Bruker D8Venture diffractometer with a liquid Gallium jet anode Excillum source, Photon II detector and an ISX stage for in-situ diffraction. For relevant biophysical measurements, the Centre offers access to microscale thermophoresis (MST), to differential scanning fluorescence (DSF), and to Surface Plamon Resonance (SPR).

Expected impact for (young) researchers:

The workshop will allow participants for the hands-on sessions (16), with some prior knowledge and experience in practical macromolecular crystallography, to access the biophysical measurements (microscale thermophoresis and/or surface plasmon resonance) and X-ray diffraction sections of the Instruct CZ / CIISB CMS location. The workshop will allow them to acquire knowledge and practical experience on how to apply fragment-screening techniques to a real case. Depending on the proposals made by the participants, one or two of the participants’ project may be selected to be used for demonstrations (one sample suitable for biophysical measurements; a sufficient number of one type of macromolecular crystals – both brought by the selected participants, to be arranged in advance).

Opportunity for participants to bring their own samples: Yes (see above), must be arranged in advance

Contact: F. Vellieux ( To apply, send a letter by email indicating how you would benefit from attendance. In case of junior scientists, a letter of confirmation from your supervisor is also requested. Please also indicate if you would like to bring a poster.

Registration fee: none – the registered participants (16) are expected to cover the costs of travel to and from Vestec (arrival in Vestec on April 4 evening, departure from Vestec on April 7 morning). The registration for the 16 selected participants (for the practical sessions) covers all costs from the first night in Hotel u 

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