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Collaborative Science

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X-ray

Access tools such as CNX and XPROLIG atom typing engine to assist in the interpretation of complex data that result from X-ray experiments. In addition to building and refining structural models of protein-ligand complexes, Discovery Studio can generate and visualize electron density maps, as well as perform X-ray structure refinement tasks, and automatically fit ligands into available density.

  • Access new collection of protocols for building and refining molecular structure models from X-ray crystallographic data
  • Access the CNX, popular X-ray refinement program, as standalone application or as component collection
  • Generate electron density maps for crystal structures in CNX/CNS format
  • Detect water molecules in an electron density map of a fully or partially refined protein structure, and add them to the initial structure
  • Generate an electron density map and use this map to automatically place one or more ligands into non-occupied X-ray electron density with real-space refinement of the ligand into electron density
  • Perform full refinement of a crystal structure with a single workflow, enabling rigid-body minimization, simulated annealing, coordinate minimization, occupancy minimization, or B-factor minimization
  • Use HT-X PIPE to run an automated high throughput structure determination of protein-ligand complexes
  • Validate your crystal structure using various test criteria

Read the Discovery Studio X-ray Datasheet

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