The CCP13 FibreFix program suite: Semi-automated analysis of diffraction patterns from non-crystalline materials

Ganeshalingam Rajkumar, Hind A. Al-Khayat, Felicity Eakins, Carlo Knupp, John M. Squire

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

The extraction of useful information from recorded diffraction patterns from non-crystalline materials is non-trivial and is not a well defined operation. Unlike protein crystallography where one expects to see well behaved diffraction spots in predictable positions defined by standard space groups, the diffraction patterns from non-crystalline materials are very diverse. They can range from uniaxially oriented fibre patterns which are completely sampled as Bragg peaks, but rotationally averaged around the fibre axis, to fibre patterns that are completely unsampled, to either kind of pattern with considerable axial misalignment (disorientation), to liquid-like order and even to mixtures of these various structure types. In the case of protein crystallography, the specimen is generated artificially and only used if the degree of order is sufficient to yield a three-dimensional density map of high enough resolution to be interpreted sensibly. However, with non-crystalline diffraction, many of the specimens of interest are naturally occurring (e.g. cellulose, rubber, collagen, muscle, hair, silk) and to elucidate their structure it is necessary to extract structural information from the materials as they actually are and to whatever resolution is available. Even when synthetic fibres are generated from purified components (e.g. nylon, polyethylene, DNA, polysaccharides, amyloids etc.) and diffraction occurs to high resolution, it is rarely possible to obtain perfect uniaxial alignment. The CCP13 project was established in the 1990s to generate software which will be generally useful for analysis of non-crystalline diffraction patterns. Various individual programs were written which allowed separate steps in the analysis procedure to be carried out. Many of these programs have now been integrated into a single user-friendly package known as FibreFix, which is freely downloadable from http://www.ccp13.ac.uk. Here the main features of FibreFix are outlined and some of its applications are illustrated.

Original languageEnglish
Article numberaj5076
Pages (from-to)178-184
Number of pages7
JournalJournal of Applied Crystallography
Volume40
Issue number1
DOIs
Publication statusPublished - 12 Jan 2007
Externally publishedYes

Fingerprint

Crystallography
Diffraction patterns
diffraction patterns
Diffraction
crystallography
Silk
fibers
Fibers
Information Storage and Retrieval
Nylons
Rubber
Polyethylene
synthetic fibers
diffraction
Amyloid
Cellulose
disorientation
proteins
Polysaccharides
silk

Keywords

  • Computer programs
  • Fibre diffraction
  • Non-crystalline materials

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Structural Biology

Cite this

The CCP13 FibreFix program suite : Semi-automated analysis of diffraction patterns from non-crystalline materials. / Rajkumar, Ganeshalingam; Al-Khayat, Hind A.; Eakins, Felicity; Knupp, Carlo; Squire, John M.

In: Journal of Applied Crystallography, Vol. 40, No. 1, aj5076, 12.01.2007, p. 178-184.

Research output: Contribution to journalArticle

Rajkumar, Ganeshalingam ; Al-Khayat, Hind A. ; Eakins, Felicity ; Knupp, Carlo ; Squire, John M. / The CCP13 FibreFix program suite : Semi-automated analysis of diffraction patterns from non-crystalline materials. In: Journal of Applied Crystallography. 2007 ; Vol. 40, No. 1. pp. 178-184.
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