Molecular Replacement as a Structural Genomics Tool

A notable new development in Molecular Replacement (MR) has been the BALBES package from the York group (Partner 8), Figure 3.11.a. This development has had an aim to marry the increasing wealth of information in the PDB with MR techniques, and to develop better combinations of MR with experimental phase information and density modification. The BALBES system is updated every half-month by taking all newly released entries from the PDB website and analysing them against the "older" database. New entries for which experimental data are available are tried against the old database. The current version of the system is able to solve 75-80% of structures from PDB automatically. This is already higher than what is reported in PDB, according to which around 67% of all structures are solved by MR. A web server for automatic MR has already been designed by Partner 8 and opened up to the user community.

Figure 3.11.a. Structure solution of an isomerase 1z45 with BALBES. Three different domains from other isomerases were automatically identified in the PDB and successfully used for the structure determination of 1z45.