Ab initio phase determination for viruses with high symmetry: a feasibility study

Conditions that would permit the complete structure determination of spherical viruses that have high internal symmetry were examined starting only from an initial spherical shell model. Problems were considered that might arise due to the following. 1. Creation of centric phases due to the simple shell model and its position in the unit cell. The centric symmetry can generally be broken on averaging an initial electron density map based on observed structure amplitudes, provided that the internal molecular symmetry is sufficiently non-parallel to the crystallographic symmetry. 2. Choice of the average model shell radius. Some incorrect radii led to the Babinet opposite solution (electron density is negative instead of positive). Phases derived from other models with incorrect radii failed to converge to the correct solution. 3. Error in structure amplitude measurements. 4. Lack of a complete data set. 5. Error in positioning the initial spherical-shell model within the crystal unit cell. It was found that an error of 1.6 Å caused noticeable phasing error at a resolution greater than 20 Å.