IUCr journals

Automated search-model discovery and preparation for structure solution by molecular replacement

Acta Cryst. (2007). D63, 447-457 [doi:10.1107/S0907444907002661]

[Protein LqhIT2]Protein LqhIT2 (final model in green) is solved by one choice of search model (blue, RMS 2.52 Å) but not by another (red, RMS 3.23 Å).
The success of structure determination by molecular replacement (MR) often depends on the choice of search model and the details of the model edits applied, and as the Protein Data Bank continues to grow rapidly it becomes increasingly diffi cult to cover all possibilities. We describe MrBUMP, an automation scheme for generating a set of search models, and trying all in MR. We present three examples of its use including two novel structure determinations. MrBUMP makes use of established crystallographic programs and is available for general use.

R.M. Keegan and M.D. Winn