Unit quaternion description of spatial rotations in 3D electron cryo-microscopy

Abstract

Electron cryo-microscopy (cryoEM) involves the estimation of spatial rotations, or saying orientations, of projection images or three-dimensional (3D) volumes. Euler angle system is widely used to describe spatial rotations in most cryoEM algorithms and software. In this review, we introduce unit quaternion as an alternate to Euler angles for describing spatial rotations, customize and develop corresponding tools for increasing demands of statistical analysis of spatial rotations in cryoEM. Some basic properties and definitions of quaternion are first recalled. Thereafter, distance and geodesic between rotations are introduced to aid comparisons and interpolations between rotations, which are prerequisites of statistics of rotations in 3D cryoEM. Furthermore, statistics of rotations are reviewed. Techniques potentially useful in cryoEM, such as calculations of the average rotation, generation of quasi-regular grids, sampling, inference with uniform distribution and angular central Gaussian (ACG) distribution, and estimation of rotation precision, are reviewed and developed. Finally, molecular symmetry presented in unit quaternion form is discussed. Unit quaternion system is shown as a convenient and comprehensive mathematical tool for cryoEM.