HIGH-RESOLUTION CRYSTALLOGRAPHIC MODELLING OF A MACROMOLECULE

摘要

A method is provided for constructing an image of a macromolecular crystal (22). The method includes steps of providing an envelope which defines the region of a unit cell occupied by the macromolecule; distributing a collection of scattering bodies within the envelope; condensing the collection of scattering bodies to an arrangement that maximizes the correlation between the diffraction pattern of the crystal and a pattern of Fourier amplitudes for the collection of scattering bodies (Fig. 2); determining the phase associated with at least one of the Fourier amplitudes of the condensed collection of scattering bodies; calculating an electron density distribution of the crystal from the phase information; and defining an image of the macromolecule in the electron density distribution (Fig. 3b).