Macromolecular phasing using diffraction from multiple crystal forms
Category
Published on
Type
journal-article
Author
Markus Metz and Romain D. Arnal and Wolfgang Brehm and Henry N. Chapman and Andrew J. Morgan and Rick P. Millane
Citation
Metz, M. et al., 2021. Macromolecular phasing using diffraction from multiple crystal forms. Acta Crystallographica Section A Foundations and Advances, 77(1), pp.19–35. Available at: http://dx.doi.org/10.1107/s2053273320013650.
Abstract
A phasing algorithm for macromolecular crystallography is proposed that utilizes diffraction data from multiple crystal forms – crystals of the same molecule with different unit-cell packings (different unit-cell parameters or space-group symmetries). The approach is based on the method of iterated projections, starting with no initial phase information. The practicality of the method is demonstrated by simulation using known structures that exist in multiple crystal forms, assuming some information on the molecular envelope and positional relationships between the molecules in the different unit cells. With incorporation of new or existing methods for determination of these parameters, the approach has potential as a method for ab initio phasing.