MolRep

MolRep performs automated molecular replacement to place homologous models into crystallographic data and determine molecular orientation and position within the crystal lattice.

Key Features:

• Automated Parameter Selection: Automatically selects optimal parameters for each dataset.
• Data Processing Enhancements: Applies scaling methods based on Patterson origin peaks and implements a soft resolution cut-off to refine the search.
• Full-Symmetry Translation Function: Uses a full-symmetry translation function combined with a packing function to improve placement accuracy.
• Incorporation of Model Information: Integrates information from models already positioned in the cell into both translation and packing functions.

Scientific Applications:

• Protein crystallography: Determination of precise orientation and position of molecules within crystal structures by molecular replacement.

Methodology:

Automated parameter selection; scaling based on Patterson origin peaks; application of a soft resolution cut-off; use of full-symmetry translation and packing functions; incorporation of positioned model information into translation and packing; and search algorithms for placement.