Fffear: Fast Fourier FEAture Recognition.

Presented at the CCP4 study weekend, January 2001.

Abstract

`fffear' is a package which searches for molecular fragments in poor quality electron density maps. It was inspired by the Uppsala `ESSENS' software (Kleywegt+Jones, 1997), but achieves greater speed and sensativity through the use of Fast Fourier transforms, maximum likelihood, and a mixed bag of mathematical and computational approaches (Cowtan, 1998). Currently, the main application is the detection of helices in poor electron density maps (5.0A or better), and the detection of beta strands in intermediate electron density maps (4.0A or better). It is also possible to use electron density as a search model, allowing the location of NCS elements. Approximate matches may be refined, and translation searches may be performed using a single orientation.

The program takes as input an mtz file containing the Fourier coefficients of the map to be searched, and a search model in the form of a pdb file, map, or maximum likelihood target. A `fragment mask' is generated to cover the fragment density, and orientations and translations are searched to find those transformations which give a good fit between the fragment density and map density within the fragment mask.

The program has been highly optimised using reciprocal-space rotations and grid-doubling FFT's, and crystallographic symmetry (Rossman+Arnold, 1993) giving 4-50 times speed improvement over the results published in 1998. The speed of the calculation is almost independent of the size of the model, thus the program may also be used for molecular replacement calculations where weak phases are available.

A maximum likelihood search function is provided in the current beta release, which allows searches for helices in even poorer maps than the conventional target. The likelihood weights take over the role of fragment mask and are determined directly from the database.

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