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Programs for phasing by entropy maximization as implemented in Xtal3.2: a crystallographic software system.

J M Stewart1, D M Collins, K D Watenpaugh

  • 1University of Maryland, College Park 20742, USA.

Acta Crystallographica. Section D, Biological Crystallography
|January 1, 1993
PubMed
Summary
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The Xtal3.2 software package offers 95 crystallographic calculations for data processing, molecular graphics, and structure solution. This release includes tests for phase determination and refinement using maximum entropy methods.

Area of Science:

  • Crystallography
  • Computational Chemistry
  • Structural Biology

Background:

  • Xtal3.2 is a comprehensive crystallographic software package developed by an international team of researchers.
  • The project has received support from various national, international, and commercial institutions since its inception in 1983.
  • The 1992 release, Xtal3.2, represents a significant advancement with a wide array of computational tools.

Purpose of the Study:

  • To present the capabilities of the Xtal3.2 software package.
  • To detail the diverse range of crystallographic calculations included in the release.
  • To report on the performance of Xtal programs in phase determination and refinement using maximum entropy.

Main Methods:

  • The study describes the software package Xtal3.2, encompassing 95 distinct crystallographic calculations.

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  • Methods cover raw diffraction data processing, molecular graphics, and atomic charge estimation.
  • The package facilitates structure solution and refinement for both small and large molecules.

    • Main Results:

    • Xtal3.2 provides a broad spectrum of tools for crystallographic analysis.
    • The software supports advanced techniques, including interactive molecular graphics and electronic publication preparation.
    • Tests demonstrate the efficacy of Xtal programs for phase determination and refinement via maximum entropy.

    Conclusions:

    • Xtal3.2 is a powerful and versatile tool for the crystallographic community.
    • The software integrates various computational methods for comprehensive structure analysis.
    • The successful application of maximum entropy methods in Xtal highlights its utility for phase determination and refinement.