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

Time-averaging crystallographic refinement: possibilities and limitations using alpha-cyclodextrin as a test system.

C A Schiffer1, P Gros, W F van Gunsteren

  • 1Laboratory of Physical Chemistry, ETH-Zentrum, Zürich, Switzerland.

Acta Crystallographica. Section D, Biological Crystallography
|January 1, 1995
PubMed
Summary
This summary is machine-generated.

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

Commentary on: 'Age, not therapy intensity, determines outcomes of adults with acute myeloid leukemia'.

Leukemia·2016
Same author

Phase IB study of the FLT3 kinase inhibitor midostaurin with chemotherapy in younger newly diagnosed adult patients with acute myeloid leukemia.

Leukemia·2012
Same author

Investigations of peptide hydration using NMR and molecular dynamics simulations: A study of effects of water on the conformation and dynamics of antamanide.

Journal of biomolecular NMR·2010
Same author

Treatment by design in leukemia, a meeting report, Philadelphia, Pennsylvania, December 2002.

Leukemia·2003
Same author

Perspectives on the treatment of chronic phase and advanced phase CML and Philadelphia chromosome positive ALL(1).

Leukemia·2003
Same author

Postremission therapy in older adults with acute myeloid leukemia: an opportunity for new drug development.

Leukemia·2002

Time-averaging crystallographic refinement is effective for small molecules like alpha-cyclodextrin. High-resolution data (1.0-2.0 Å) and sufficient data-to-model ratio are crucial for reliable application and accurate structural representation.

Area of Science:

  • Crystallography
  • Structural Biology
  • Computational Chemistry

Background:

  • Crystallographic refinement is essential for determining molecular structures.
  • Time-averaging offers a novel approach to refine structures from diffraction data.

Purpose of the Study:

  • To evaluate the efficacy of time-averaging crystallographic refinement.
  • To identify key parameters influencing the reliability of this method.

Main Methods:

  • Simulated crystallographic data of alpha-cyclodextrin were used.
  • 16 refinements were performed varying data resolution, averaging time, and temperature factors.

Main Results:

  • Data resolution is the most critical factor for reliable time-averaging.

Related Experiment Videos

  • A high data-to-model degrees of freedom ratio prevents overfitting.
  • Free R-factor aids in assessing the applicability of time-averaging.
  • Ensembles of structures were accurately obtained using data up to 1.0-2.0 Å.

    • Conclusions:

    • Time-averaging crystallographic refinement provides a superior representation of experimental data compared to anisotropic temperature-factor refinement.
    • High-resolution data is key for successful application of time-averaging.