CCP4

CCP4 provides a suite of programs and associated libraries for macromolecular structure determination by X-ray crystallography.

Key Features:

• Programs and libraries: A comprehensive collection of programs and associated libraries for tasks in macromolecular crystallography.
• Unified infrastructure: Standard file formats and data objects that enable integration among programs from diverse origins.
• Method flexibility: Support for selecting among multiple computational methods for structure determination workflows.
• Automation and pipelines: Automated pipelines for structure solution that implement end-to-end procedures.
• Processing and refinement: Capabilities to perform data processing, phasing, and structure refinement within the suite.
• Workflow coverage: Support for the crystallographic workflow from initial data acquisition through final structural analysis.

Scientific Applications:

• Macromolecular structure determination: Determination of protein and other macromolecular structures using X-ray crystallography.
• Structure solution automation: Automated execution of pipelines for structure solution to accelerate crystallographic analysis.
• Data processing and phasing: Processing of diffraction data and computation of phases as part of structure determination.
• Structure refinement: Refinement of atomic models against crystallographic data to produce final structural models.

Methodology:

Computational methods explicitly include programs and libraries that implement data processing, phasing, structure refinement, automated pipelines for structure solution, and integration via standard file formats and data objects.