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Related Concept Videos

X-ray Imaging01:24

X-ray Imaging

German physicist Wilhelm Röntgen (1845–1923) was experimenting with electrical current when he discovered that a mysterious and invisible "ray" would pass through his flesh but leave an outline of his bones on a screen coated with a metal compound. In 1895, Röntgen made the first durable record of the internal parts of a living human: an "X-ray" image (as it came to be called) of his wife’s hand. Scientists worldwide quickly began their own experiments with X-rays, and by 1900, X-ray was widely...

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Model preparation in MOLREP and examples of model improvement using X-ray data.

Andrey A Lebedev1, Alexei A Vagin, Garib N Murshudov

  • 1Structural Biology Laboratory, Department of Chemistry, University of York, Heslington, York YO10 5YW, England. lebedev@ysbl.york.ac.uk

Acta Crystallographica. Section D, Biological Crystallography
|December 21, 2007
PubMed
Summary

High-quality search models are crucial for successful molecular replacement. MOLREP program integrates model preparation techniques, including X-ray data analysis for challenging cases, enhancing structural biology insights.

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Published on: March 22, 2013

Area of Science:

  • Structural Biology
  • Crystallography
  • Computational Biology

Background:

  • The accuracy of the search model directly impacts the success of molecular replacement (MR) in X-ray crystallography.
  • Effective model preparation is essential for solving complex protein structures.

Purpose of the Study:

  • To detail the model preparation procedures within the MOLREP program.
  • To highlight the role of X-ray data analysis in overcoming challenges in MR.

Main Methods:

  • Integration of sequence alignment-based modifications for model refinement.
  • Utilizing solvent-accessibility analysis for atomic corrections.
  • Employing a packing function for translational searches.
  • Implementing X-ray data analysis for difficult cases, including translational noncrystallographic symmetry.

Main Results:

  • MOLREP incorporates multiple strategies for optimizing search models.
  • Bioinformatics-based modifications alone may be insufficient for challenging MR problems.
  • X-ray data analysis is vital for refining partial models and solving complex structures.

Conclusions:

  • Advanced model preparation techniques, particularly those leveraging X-ray data, are critical for successful molecular replacement.
  • MOLREP provides a comprehensive suite of tools to address various challenges in structural determination.