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Collision cross sections for structural proteomics.

Erik G Marklund1, Matteo T Degiacomi1, Carol V Robinson1

  • 1Department of Chemistry, Physical & Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, Oxfordshire, OX1 3QZ, UK.

Structure (London, England : 1993)
|March 25, 2015
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Summary

We developed IMPACT, a tool that rapidly calculates accurate collision cross sections (CCSs) for biomolecules using ion mobility mass spectrometry (IM-MS). This breakthrough accelerates structural proteomics and biomolecular analysis.

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Area of Science:

  • Biochemistry
  • Structural Biology
  • Computational Chemistry

Background:

  • Ion mobility mass spectrometry (IM-MS) provides collision cross sections (CCSs) for biomolecular structural analysis.
  • A key limitation in structural proteomics is the slow computational speed relating experimental IM-MS data to structural models.

Purpose of the Study:

  • To present IMPACT (Ion Mobility Projection Approximation Calculation Tool), a computational method to rapidly calculate accurate CCSs.
  • To overcome the speed bottleneck in IM-MS data analysis for structural proteomics.

Main Methods:

  • Development of the IMPACT computational tool.
  • Utilizing projection approximation for CCS calculations.
  • Validation against experimental IM-MS data.

Main Results:

  • IMPACT calculates accurate CCSs up to 10^6 times faster than existing methods.
  • The tool enables assessment of the CCS space for the entire structural proteome.
  • IMPACT facilitates interrogation of protein conformer ensembles and molecular dynamics trajectories.

Conclusions:

  • IM-MS is a valuable technique for structural biologists.
  • Collision cross section is a highly informative parameter for biomolecular structure determination.
  • IMPACT significantly enhances the practical utility and speed of IM-MS in structural biology.