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Structure determination, refinement, and validation.

George Minasov1, Wayne F Anderson

  • 1Center for Structural Genomics of Infectious Diseases, Computational Institute, University of Chicago, Chicago, IL, 60557, USA.

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Obtaining X-ray crystal structures is crucial for drug discovery. Advances make this technique accessible, but careful model validation is essential for accurate protein structure determination.

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Area of Science:

  • Structural biology
  • Biochemistry
  • Drug discovery

Background:

  • X-ray crystallography is vital for drug discovery, providing protein structures.
  • Recent technological advancements have democratized crystallographic structure determination.
  • High-throughput methods from structural genomics can benefit drug discovery.

Purpose of the Study:

  • To highlight the advantages of X-ray crystal structures in drug discovery.
  • To emphasize the accessibility of crystallographic structure determination.
  • To stress the importance of model validation in structural biology.

Main Methods:

  • Utilizing advances in methods, software, and hardware for structure determination.
  • Adapting high-throughput approaches from structural genomics.
  • Employing computer graphics to visualize electron density and structural models.

Main Results:

  • Crystallographic structure determination is now a readily applicable technique.
  • Automated approaches require careful validation of the resulting models.
  • Understanding model evaluation and visualization is key for researchers.

Conclusions:

  • X-ray crystal structures are invaluable assets in drug discovery pipelines.
  • Researchers must validate structural models derived from automated methods.
  • Proficiency in evaluating and visualizing protein structures is necessary.