Study Weekend Program... UP

Ligand Building Principles in ARP/wARP

Petrus H. Zwart
EMBL Hamburg Outstation, c/o DESY, Notkestrasse 85,
22603 Hamburg, Germany

Automated model building techniques in macromolecular crystallography have substantially reduced the need of manual intervention in the construction of atomic models of complex macromolecules. The availability of these methods play furthermore an important role in the full automatisation of macromolecular crystallography. Most automated model building methods are focused on the protein-part of a crystal structure, while relatively less methods are available that allow the automatic building of heterocompunds such as ligands. The ligand building procedure developed for ARP/wARP is aimed to provide a flexible pattern recognition framework that allows to build a large variety of ligands in an automated way. The routines developed are based on the use of prior information of the stereochemistry of ligands to be build. Some preliminairy results will be presented.