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Related Concept Videos

Determination of Crystal Structures01:29

Determination of Crystal Structures

In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
X-ray Crystallography02:18

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
X-ray Diffraction of Biological Samples01:10

X-ray Diffraction of Biological Samples

X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are  scattered by the electron clouds around the sample atoms. The  X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal crystal...

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Biochemical and Structural Characterization of the Carbohydrate Transport Substrate-binding-protein SP0092
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Substructure determination in isomorphous replacement and anomalous diffraction experiments.

Ralf W Grosse-Kunstleve1, Thomas R Schneider

  • 1Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.

Methods in Molecular Biology (Clifton, N.J.)
|December 19, 2006
PubMed
Summary

Determining heavy atom substructures is key for experimental phasing. This overview covers common methods and available software for substructure determination and refinement.

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Area of Science:

  • Crystallography
  • Structural Biology
  • Biophysics

Background:

  • Substructure determination is crucial for solving the phase problem in macromolecular crystallography.
  • Accurate substructure information enables the determination of atomic models for biological macromolecules.

Purpose of the Study:

  • To provide a comprehensive overview of methods for substructure determination.
  • To guide researchers in selecting appropriate techniques and software for their phasing experiments.

Main Methods:

  • Estimation of substructure structure factors
  • Patterson methods
  • Direct methods
  • Dual-space recycling procedures
  • Substructure refinement and completion

Main Results:

  • Detailed explanation of various substructure determination techniques.
  • Discussion of their applicability and limitations.
  • An annotated list of relevant program packages for practical implementation.

Conclusions:

  • Effective substructure determination is essential for successful experimental phasing.
  • A variety of computational methods are available, catering to different experimental scenarios.
  • Knowledge of available software facilitates efficient structure solution.