MrBUMP

MrBUMP automates identification and preparation of search models to facilitate molecular replacement in macromolecular crystallography.

Key Features:

• Automation pipeline: Automates generation and management of search models for molecular replacement.
• Model discovery and preparation: Systematically evaluates potential template structures and generates multiple search-model candidates.
• Integration with molecular-replacement programs: Produces search models formatted for integration with core molecular-replacement programs.
• Template dataset usage: Leverages a large dataset of potential template structures for model selection.
• Automated model editing: Applies automated edits to template structures to produce viable search models.

Scientific Applications:

• Routine molecular-replacement workflows: Automates search-model identification and preparation for standard molecular-replacement problems.
• Challenging molecular-replacement cases: Identifies specific template structures and model modifications to improve the likelihood of successful structure determination.

Methodology:

Systematically evaluates potential template structures from a large template dataset and applies automated edits to refine those templates into search models for use with molecular-replacement programs.