structural biology

X-Ray Crystallography

X-ray crystallography is a strong method for studying biomolecules’ 3D structure. Data gathering technologies for synchrotron radiation have improved, making this approach even more effective and efficient. The crystal is exposed to an intense stream of X-rays for getting high-resolution structural information. The protein crystals deflect these X-rays, resulting in dispersed beams and a diffraction pattern. The intensity and position of spots in the diffraction pattern allow the generation of an electron density map, which enables the identification of each atom in the protein as well as in any bound ligands and solvent molecules. Chemical bond lengths and angles may be determined with angstrom precision and a tenths of a degree, respectively, using this data. We can validate the location of a molecule’s contact with a protein, as well as how the chemical and protein are conformationally modified as a result of this interaction, using this information.

data collection

Our labs and offices are located directly at Europe’s largest accelerator DESY in Hamburg. CrystalsFirst  has regular access to the high-end synchrotron facility and can provide services for data collection. The unmatched hands-on expertise of our team encompasses experience of data collection at different synchrotron facilities across Europe. 

CrystalsFirst can also perform synchrotron measurements at BESSY (Berlin, Germany), SLS (Villigen, Switzerland), ALBA (Barcelona, Spain), MAX IV (Lund, Sweden) as well as ESRF (Grenoble, France).

Automated Structure Refinements

FastForward is CrystalsFirst’s own automated pipeline for processing and flexible refinement of crystallographic data. The standardization and automation of the process from raw data to refined structure enables detection of up to 25% more fragment hits as compared to manual refinement.

FastForward as a flexible pipeline can be parallelized for multiple projects delivering a fast  data flow from high throughput crystallographic screenings.

Manual Structure Refinements

We offer stand-alone service packages for high-quality manual structure refinements. In the fragment-based drug discovery, CrystalsFirst can analyze the data and propose binders for structure refinement. Selection criteria will be based on the nature and extent of the potential interaction network of the ligand and the binding site, the ligand structure and the nature of the binding site.

Our experience in refinements includes a wide range of protein families as well as non-covalent and covalent modalities. 

We have complete licenses to state-of-the art software packages for macromolecular crystallography and structure determination – Phenix, CCP4, XDSAPP. Fast and secure data transfer and the management of X-ray crystallography data is an integral part of our core capabilities.

Subscribe to stay tuned