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Related Concept Videos

Imperfections in Crystal Structure: Point, Line and Plane Defects01:25

Imperfections in Crystal Structure: Point, Line and Plane Defects

A perfect crystal, in theory, has a uniform structure with the same unit cell and lattice points throughout. However, any deviation from this periodic arrangement is known as an imperfection or defect. These defects can be categorized into three types: point, line, and plane defects.Point defects occur when there is a deviation from the ideal due to missing atoms, displaced atoms, or additional atoms. These imperfections might occur due to imperfect packing during crystallization or because of...
Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

Imperfections in Crystal Structure: Stoichiometric Point Defects

Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
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...
Crystallographic Point Groups01:29

Crystallographic Point Groups

Crystallographic point groups represent the various symmetry operations that can occur within crystals. They are unique in that at least one point will always remain unchanged during these actions. For instance, consider the triclinic system. This system, devoid of any axis or plane of symmetry, aligns with the C1 and Ci point groups.where Cᵢ is characterized solely by a center of inversion.Contrastingly, the monoclinic system introduces an element of symmetry. This system with one plane and...
Imperfections in Crystal Structure: Non-Stoichiometric Defects01:29

Imperfections in Crystal Structure: Non-Stoichiometric Defects

Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...
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...

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Microcrystallography of Protein Crystals and In Cellulo Diffraction
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Microcrystallography of Protein Crystals and In Cellulo Diffraction

Published on: July 21, 2017

Linking crystallographic model and data quality.

P Andrew Karplus1, Kay Diederichs

  • 1Department of Biochemistry and Biophysics, Oregon State University, Corvallis, OR 97331, USA.

Science (New York, N.Y.)
|May 26, 2012
PubMed
Summary
This summary is machine-generated.

R(merge) values are not ideal for determining high-resolution limits in macromolecular x-ray crystallography, leading to data loss. A new statistic, CC*, offers a statistically valid method for assessing data quality and usefulness.

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Area of Science:

  • Crystallography
  • Structural Biology
  • Biophysics

Background:

  • Refinement R values assess agreement between observed and calculated crystallographic data.
  • R(merge) values evaluate agreement between multiple measurements of reflections to gauge data quality.

Purpose of the Study:

  • To demonstrate the limitations of R(merge) for determining high-resolution limits in macromolecular x-ray crystallography.
  • To introduce a statistically valid metric, CC*, for assessing data quality and usefulness.
  • To provide a unified scale for evaluating both model and data quality.

Main Methods:

  • Analysis of R(merge) statistics in macromolecular x-ray crystallography.
  • Introduction and application of the correlation coefficient statistic, CC*.
  • Comparison of CC* with standard protocols for data quality assessment.

Main Results:

  • R(merge) values are poorly suited for defining the high-resolution limit.
  • Current protocols discard potentially useful crystallographic data.
  • CC* provides a statistically sound method for identifying useful data and assessing data/model quality.

Conclusions:

  • CC* is a superior metric for determining data usefulness and quality in macromolecular crystallography.
  • The CC* statistic enables better decision-making regarding data inclusion and model refinement.
  • Adopting CC* can prevent the unnecessary discarding of valuable crystallographic data.