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

Use of the minimal function for partial structure development in direct methods

D A Langs1, R Miller, H A Hauptman

  • 1Medical Foundation of Buffalo, NY 14203.

Acta Crystallographica. Section A, Foundations of 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

Generation of a quasi-Bessel beam with a super-Gaussian axial intensity profile.

Applied optics·2026
Same author

[Sister Mary Joseph nodules: report of a case].

Zhonghua bing li xue za zhi = Chinese journal of pathology·2018
Same author

Direct methods: a paradox with regard to the convergence of random phase trials toward solutions.

Acta crystallographica. Section A, Foundations of crystallography·2011
Same author

Structure of gramicidin D-RbCl complex at atomic resolution from low-temperature synchrotron data: interactions of double-stranded gramicidin channel contents and cations with channel wall.

Acta crystallographica. Section D, Biological crystallography·2005
Same author

Ab initio structure determination and refinement of a scorpion protein toxin.

Acta crystallographica. Section D, Biological crystallography·2004
Same author

Alleviation of pre-exposure to low-dose 16O8+ ion on mouse testicular histological damage induced by subsequent high-dose irradiation.

Shi yan sheng wu xue bao·2003
Same journal

Report of the Executive Committee for 2006.

Acta crystallographica. Section A, Foundations of crystallography·2020
Same journal

Spin line groups.

Acta crystallographica. Section A, Foundations of crystallography·2013
Same journal

Distribution rules of systematic absences on the Conway topograph and their application to powder auto-indexing.

Acta crystallographica. Section A, Foundations of crystallography·2013
Same journal

Platonic solids generate their four-dimensional analogues.

Acta crystallographica. Section A, Foundations of crystallography·2013
Same journal

C70, C80, C90 and carbon nanotubes by breaking of the icosahedral symmetry of C60.

Acta crystallographica. Section A, Foundations of crystallography·2013
Same journal

Comparative study of X-ray charge-density data on CoSb3.

Acta crystallographica. Section A, Foundations of crystallography·2013
See all related articles

The novel shake-and-bake procedure significantly enhances molecular fragment recycling. This method is highly effective even with low-resolution data and imperfect initial models, improving crystallographic structure determination.

Area of Science:

  • Structural biology
  • Crystallography
  • Computational chemistry

Background:

  • Molecular fragment recycling is crucial for solving complex crystallographic structures.
  • Traditional methods like tangent-formula recycling have limitations with imperfect models and low-resolution data.

Purpose of the Study:

  • To evaluate the efficacy of the shake-and-bake procedure for molecular fragment recycling.
  • To compare the performance of shake-and-bake against traditional tangent-formula methods.

Main Methods:

  • The shake-and-bake procedure, based on the minimal function, was applied to molecular fragment recycling.
  • Performance was assessed based on the probability of obtaining a solution from correctly positioned fragments.
  • Tolerance to root-mean-square (r.m.s.) model errors was evaluated.

Related Experiment Videos

Main Results:

  • The shake-and-bake method demonstrated high effectiveness in molecular fragment recycling.
  • Fragments constituting as little as 5% of scattering power had a 50% success rate per trial.
  • The procedure tolerated r.m.s. model errors exceeding 0.5 Å, significantly more than traditional methods.

Conclusions:

  • Shake-and-bake is a robust and effective procedure for molecular fragment recycling.
  • It outperforms traditional methods in challenging crystallographic applications, including those with pseudosymmetric molecules or low-resolution data.