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Author Spotlight: Universal Molecular Retention with 11-Fold Expansion Microscopy
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Extending molecular-replacement solutions with SHELXE.

Andrea Thorn1, George M Sheldrick

  • 1Department of Haematology, University of Cambridge, Cambridge Institute for Medical Research, Wellcome Trust/MRC Building, Hills Road, Cambridge CB2 0XY, England.

Acta Crystallographica. Section D, Biological Crystallography
|November 6, 2013
PubMed
Summary
This summary is machine-generated.

The SHELXE program can extend small protein fragments into polyalanine traces for structure determination. Success is indicated by a 25% correlation coefficient between native structure factors and the polyalanine trace, aiding molecular replacement.

Keywords:
SHELXautotracingdensity modificationmolecular replacement

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Area of Science:

  • Structural biology
  • Crystallography
  • Computational methods

Background:

  • The SHELXE program is primarily for experimental phasing of macromolecules.
  • Molecular replacement is a common method for solving protein structures.

Purpose of the Study:

  • To detail the use of SHELXE for molecular replacement solutions.
  • To highlight SHELXE's utility in extending partial protein structures.

Main Methods:

  • Utilizing SHELXE to build polyalanine traces from partial structures.
  • Assessing success using a correlation coefficient (CC) between native and calculated structure factors.
  • Employing data resolution (>2.1 Å) and solvent content as key parameters.

Main Results:

  • SHELXE can successfully expand small protein fragments into near-complete polyalanine traces.
  • A CC > 25% is a reliable indicator of successful structure extension.
  • This method has been integrated into existing structural biology pipelines.

Conclusions:

  • SHELXE offers a valuable approach for molecular replacement, particularly for extending partial models.
  • The correlation coefficient serves as an effective metric for evaluating the success of structure extension.
  • Optimized data resolution and solvent content are crucial for effective application of SHELXE in this context.