Shape transform phasing of edgy nanocrystals

J. P.J. Chen, J. J. Donatelli, K. E. Schmidt, R. A. Kirian

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


Diffraction patterns from small protein crystals illuminated by highly coherent X-rays often contain measurable interference signals between Bragg peaks. This coherent ‘shape transform’ signal introduces enough additional information to allow the molecular densities to be determined from the diffracted intensities directly, without prior information or resolution restrictions. However, the various correlations amongst molecular occupancies/vacancies at the crystal surface result in a subtle yet critical problem in shape transform phasing whereby the sublattices of symmetry-related molecules exhibit a form of partial coherence amongst lattice sites when an average is taken over many crystal patterns. Here an iterative phase retrieval algorithm is developed which is capable of treating this problem; it is demonstrated on simulated data.

Original languageEnglish (US)
Pages (from-to)239-259
Number of pages21
JournalActa Crystallographica Section A: Foundations and Advances
StatePublished - 2019


  • Iterative projection algorithms
  • Nanocrystals
  • Phase retrieval
  • Serial femtosecond crystallography
  • Shape transform phasing
  • Shape transforms
  • X-ray free-electron lasers

ASJC Scopus subject areas

  • Structural Biology
  • Biochemistry
  • Materials Science(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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