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Related Experiment Videos

Locating the anomalous scatterer substructures in halide and sulfur phasing.

Isabel Usón1, Bernhard Schmidt, Rixa von Bülow

  • 1Lehrstuhl für Strukturchemie, Institut für Anorganische Chemie, Universität Göttingen, Tammannstrasse 4, 37077 Göttingen, Germany. uson@shelx.uni-ac.gwdg.de

Acta Crystallographica. Section D, Biological Crystallography
|December 25, 2002
PubMed
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Exploiting weak anomalous signals from sulfur or halide ions using dual-space methods aids in determining protein structures. High-quality data and sufficient anomalous signal, sensitive to measurement redundancy, are crucial for successful substructure determination and phasing.

Area of Science:

  • Structural Biology
  • Crystallography
  • Biophysics

Background:

  • Anomalous signals from inherent protein sulfur or incorporated halide ions can be exploited for structure determination.
  • Locating partially occupied halide sites is essential for halide-based anomalous scattering methods.
  • The number of halide sites is often proportional to the protein's exposed surface area.

Purpose of the Study:

  • To explore the application of dual-space ab initio methods for locating substructures of anomalous atoms.
  • To determine anomalous-atom substructures using sulfur, bromide, and iodide in various experimental setups (SAD, MAD, SIRAS).
  • To demonstrate the phasing of a complex protein structure using halide soaking.

Main Methods:

  • Utilizing dual-space ab initio methods (SHELXD) to locate substructures.

Related Experiment Videos

  • Generating atom sets consistent with Patterson function for SHELXD recycling.
  • Employing maximum-likelihood phasing (SHARP) and density modification (DM) for structure expansion.
  • Soaking protein crystals in halide-containing solutions for anomalous signal enhancement.

    • Main Results:

    • Successful location of substructures for sulfur, bromide, and iodide.
    • Demonstrated phasing of the human mannose-6-phosphate/IGFII-receptor structure.
    • Highlighted the critical dependence of substructure location and phasing on data quality and anomalous signal extent.
    • Showcased the sensitivity of anomalous signal significance to intensity measurement redundancy.

    Conclusions:

    • Dual-space methods are effective for locating anomalous atom substructures.
    • Data quality and measurement redundancy significantly impact the success of anomalous signal-based phasing.
    • Halide soaking is a viable strategy for phasing complex protein structures, as exemplified by the Man6P/IGFII-receptor determination.