Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Solution of the crystallographic phase problem by iterated projections.

Veit Elser1

  • 1Department of Physics, Cornell University, Ithaca, NY 14853-2501, USA. ve10@cornell.edu

Acta Crystallographica. Section A, Foundations of Crystallography
|April 26, 2003
PubMed
Summary

A novel algorithm determines crystal structures using real-space atomicity and reciprocal-space intensity constraints. This method iteratively refines scattering density, successfully solving complex structures from X-ray and neutron diffraction data.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Packing spheres in high dimensions with moderate computational effort.

Physical review. E·2023
Same author

Learning grammar with a divide-and-concur neural network.

Physical review. E·2022
Same author

Reconstructing cellular automata rules from observations at nonconsecutive times.

Physical review. E·2021
Same author

Charge-order-enhanced capacitance in semiconductor moiré superlattices.

Nature nanotechnology·2021
Same author

Correlated insulating states at fractional fillings of moiré superlattices.

Nature·2020
Same author

Solving protein structure from sparse serial microcrystal diffraction data at a storage-ring synchrotron source.

IUCrJ·2018

Area of Science:

  • Crystallography
  • Materials Science
  • Computational Chemistry

Background:

  • Traditional crystal structure determination relies on reciprocal-space analysis.
  • Existing methods often struggle with complex datasets or lack of positivity constraints.

Purpose of the Study:

  • To develop a new algorithm for crystal structure determination.
  • To implement atomicity constraints in real space and intensity constraints in reciprocal space.
  • To overcome limitations of conventional reciprocal-space methods.

Main Methods:

  • The algorithm utilizes projections to enforce atomicity in real space and intensity in reciprocal space.
  • A difference map is iteratively applied to minimize density modifications.
  • Minimal modifications are made to the scattering density to satisfy constraints.

Related Experiment Videos

Main Results:

  • Successfully determined crystal structures from atomic resolution X-ray data with over 400 non-hydrogen atoms.
  • Achieved solutions for neutron diffraction data, where density positivity cannot be assumed.
  • The algorithm yields a density satisfying both intensity and atomicity constraints.

Conclusions:

  • The new algorithm offers a robust approach to crystal structure determination.
  • It effectively integrates real-space and reciprocal-space constraints.
  • Demonstrated applicability to complex X-ray and neutron diffraction datasets.