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Related Experiment Video

Updated: Jun 13, 2026

Expression and Purification of the Human Lipid-sensitive Cation Channel TRPC3 for Structural Determination by Single-particle Cryo-electron Microscopy
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MrGrid: a portable grid based molecular replacement pipeline.

Jason W Schmidberger1, Mark A Bate, Cyril F Reboul

  • 1Department of Medical Biochemistry and Biophysics, Karolinska Institutet, Stockholm, Sweden.

Plos One
|April 14, 2010
PubMed
Summary
This summary is machine-generated.

MrGrid software accelerates protein structure determination using molecular replacement (MR) by distributing calculations across networked computers. This high-throughput approach significantly speeds up the process, improving the success rate of MR.

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Area of Science:

  • Structural Biology
  • Computational Crystallography

Background:

  • Protein structure determination is computationally intensive.
  • Molecular replacement (MR) is a key crystallographic technique but is time-consuming.
  • MR is well-suited for distributed computing due to its parallelizable nature.

Purpose of the Study:

  • To develop a user-friendly interface for high-performance computing resources for MR.
  • To create a web-based software for executing multiple MR calculations simultaneously.
  • To enable high-throughput MR for faster protein structure determination.

Main Methods:

  • Developed MrGrid, a web-based application using Java/JSP and Ruby.
  • Leveraged Apple Xgrid technology for distributed computing.
  • Managed distribution of MR runs across a grid of networked computers.

Main Results:

  • Evaluated MrGrid on 10 protein test cases using a 13-computer network.
  • Achieved an average speed-up factor of 5.69.
  • Demonstrated efficient distribution and management of multiple MR calculations.

Conclusions:

  • MrGrid facilitates rapid retrieval and management of numerous MR calculation results via a single web interface.
  • The software broadens the range of MR strategies that can be explored.
  • High-throughput MR via MrGrid enhances the probability of successful structure determination.