Shape transform phasing of edgy nanocrystals

J. P.J. Chen, J. J. Donatelli, Kevin Schmidt, Richard Kirian

Research output: Contribution to journalArticle

Abstract

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
Volume75
DOIs
StatePublished - Jan 1 2019

Fingerprint

Nanoparticles
Nanocrystals
nanocrystals
X-Rays
Crystals
crystal surfaces
sublattices
crystals
retrieval
constrictions
Proteins
diffraction patterns
Signal interference
proteins
interference
Diffraction patterns
Vacancies
symmetry
molecules
X rays

Keywords

  • 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

Cite this

Shape transform phasing of edgy nanocrystals. / Chen, J. P.J.; Donatelli, J. J.; Schmidt, Kevin; Kirian, Richard.

In: Acta Crystallographica Section A: Foundations and Advances, Vol. 75, 01.01.2019, p. 239-259.

Research output: Contribution to journalArticle

@article{bd10f97204634a61b73ccf32d130b11c,
title = "Shape transform phasing of edgy nanocrystals",
abstract = "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.",
keywords = "Iterative projection algorithms, Nanocrystals, Phase retrieval, Serial femtosecond crystallography, Shape transform phasing, Shape transforms, X-ray free-electron lasers",
author = "Chen, {J. P.J.} and Donatelli, {J. J.} and Kevin Schmidt and Richard Kirian",
year = "2019",
month = "1",
day = "1",
doi = "10.1107/S205327331900113X",
language = "English (US)",
volume = "75",
pages = "239--259",
journal = "Acta Crystallographica Section A: Foundations and Advances",
issn = "0108-7673",
publisher = "John Wiley and Sons Inc.",

}

TY - JOUR

T1 - Shape transform phasing of edgy nanocrystals

AU - Chen, J. P.J.

AU - Donatelli, J. J.

AU - Schmidt, Kevin

AU - Kirian, Richard

PY - 2019/1/1

Y1 - 2019/1/1

N2 - 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.

AB - 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.

KW - Iterative projection algorithms

KW - Nanocrystals

KW - Phase retrieval

KW - Serial femtosecond crystallography

KW - Shape transform phasing

KW - Shape transforms

KW - X-ray free-electron lasers

UR - http://www.scopus.com/inward/record.url?scp=85062425842&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85062425842&partnerID=8YFLogxK

U2 - 10.1107/S205327331900113X

DO - 10.1107/S205327331900113X

M3 - Article

C2 - 30821258

AN - SCOPUS:85062425842

VL - 75

SP - 239

EP - 259

JO - Acta Crystallographica Section A: Foundations and Advances

JF - Acta Crystallographica Section A: Foundations and Advances

SN - 0108-7673

ER -