Improved Methods for Template-Matching in Electron-Density Maps Using Spherical Harmonics

An important problem in high-throughput protein crystallography is constructing a protein model from an electron-density map. Previous work by some of this paper´s authors [1] describes an automated approach to this otherwise time-consuming process. An important step in the previous method requires searching the density map for many small template protein-fragments. This previous approach uses Fourier convolution to quickly match some rotation of the template to the entire density map. This paper proposes an alternate approach that makes use of the spherical-harmonic decomposition of the template and of some region in the density map. This new framework allows us to mask specific regions of the map, enabling a first-pass filter to eliminate a majority of the density map without requiring an expensive rotational search. We show our new template matching method improves accuracy and reduces running time, compared to our previous approach. Protein models constructed using this matching also show significant accuracy improvement.