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Experimental phasing with SHELXC/D/E: combining chain tracing with density modification.

George M Sheldrick1

  • 1Department of Structural Chemistry, University of Göttingen, Tammannstrasse 4, D-37077 Göttingen, Germany. gsheldr@shelx.uni-ac.gwdg.de

Acta Crystallographica. Section D, Biological Crystallography
|April 13, 2010
PubMed
Summary
This summary is machine-generated.

New software, SHELXC, SHELXD, and SHELXE, simplifies macromolecular experimental phasing using methods like SAD and MAD. Enhanced SHELXE includes automated protein tracing for better structure solution and interpretable maps.

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Area of Science:

  • Structural biology
  • Biophysics
  • Computational biology

Background:

  • Experimental phasing is crucial for determining macromolecular structures.
  • Automated structure solution pipelines require robust and efficient phasing tools.

Purpose of the Study:

  • To present SHELXC, SHELXD, and SHELXE programs for experimental phasing.
  • To describe enhancements in SHELXE, including automated protein main-chain tracing.

Main Methods:

  • Utilized SAD, MAD, SIR, SIRAS, and RIP phasing methods.
  • Implemented iterative density modification with automated protein tracing in SHELXE.
  • Developed an autotracing algorithm based on alpha-helices and tripeptides.
  • Incorporated noncrystallographic symmetry (NCS), 'no-go' maps, and trace splicing.

Main Results:

  • SHELXC, SHELXD, and SHELXE provide simple, robust, and efficient experimental phasing.
  • Automated tracing in SHELXE improves structure solution assessment.
  • Interpretable electron density maps can be obtained from weaker initial phases.
  • The autotracing algorithm effectively builds poly-Ala traces and handles NCS.

Conclusions:

  • SHELXC, SHELXD, and SHELXE are valuable tools for automated macromolecular structure determination.
  • Automated main-chain tracing significantly enhances the utility of density modification.
  • These programs facilitate obtaining interpretable structural models from experimental phasing data.