Details

Autor(en) / Beteiligte

• Metz, Markus
• Arnal, Romain D.
• Brehm, Wolfgang
• Chapman, Henry N.
• Morgan, Andrew J.
• Millane, Rick P.

Titel

Macromolecular phasing using diffraction from multiple crystal forms

Ist Teil von

• Acta crystallographica. Section A, Foundations and advances, 2021-01, Vol.77 (1), p.19-35

Ort / Verlag

5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography

Erscheinungsjahr

2021

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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. A phasing algorithm for protein crystallography using diffraction data from multiple crystal forms is proposed. The algorithm is evaluated by simulation, and practical aspects and potential for ab initio phasing are discussed.