DIRECT CALCULATION OF VARIABLE-RESOLUTION MAPS BY FULLY ANALYTIC APPROXIMATIONS TO ATOMIC IMAGES

Abstract

Crystallographic maps are typically computed as Fourier series using complex-valued structure factors, with a single set of coefficients applied across the entire region, and associating a single resolution value with the whole map. In cryo-electron microscopy, however, experimental maps often have variable local resolution. As a consequence, applying the same procedure to compute model maps for comparison with the respective experimental ones becomes complicate. An alternative strategy involves representing model maps as sums of atomic images. They are oscillatory functions of the distance from the atomic center and depend on atomic displacement parameters and local resolution. To calculate such maps, we propose a stand-alone program which uses the shell-function approximation of atomic images making them analytic functions of all its parameters including the local resolution associated to each atom. SynopsisCrystallographic and cryo electron microscopy maps with variable resolution can be calculated as a sum of analytic shell-function approximations to atomic images using the developed stand-alone python script.