Simulation of X-ray frames from macromolecular crystals using a ray-tracing approach

Diederichs, Kay

Simulation of X-ray frames from macromolecular crystals using a ray-tracing approach

Dateien

diederichs_acta_cryst2009.pdfGröße: 339.17 KBDownloads: 337

Datum

2009

Open Access-Veröffentlichung

Open Access Green

Sammlungen

Biologie

Publikationstyp

Zeitschriftenartikel

Publikationsstatus

Published

Erschienen in

Acta Crystallographica : Biological Crystallography. 2009, 65(6), pp. 535-542. ISSN 0907-4449. eISSN 1399-0047. Available under: doi: 10.1107/S0907444909010282

Zusammenfassung

An algorithm is described which simulates a data set obtained from a protein crystal using the rotation method. The diffraction pattern of an ideal crystal is specified by the orientation of the crystal s cell axes with respect to a specified laboratory coordinate system, the distance between the crystal and the detector, the wavelength and the rotation range per frame. However, a realistic simulation of an experiment additionally requires at least a plausible physical model for crystal mosaicity and beam properties. To explore the physical basis of reflection shape and rocking-curve variation, the algorithm simulates the diffraction of a real crystal composed of mosaic blocks which is illuminated with a beam of given divergence and dispersion. Ray tracing for each reflection leads to reflection shapes and rocking curves that appear realistic. A program implementing the algorithm may be used to reproducibly generate data sets that model different physical aspects (imperfections) of the crystal and the experiment. Certain types of systematic errors of the experimental apparatus may also be simulated. Further applications include teaching and characterization of the properties of data-reduction algorithms.

Fachgebiet (DDC)

570 Biowissenschaften, Biologie

Schlagwörter

Simulation, Rocking curves, Mosaicity, Systematic errors

Zitieren

ISO 690

DIEDERICHS, Kay, 2009. Simulation of X-ray frames from macromolecular crystals using a ray-tracing approach. In: Acta Crystallographica : Biological Crystallography. 2009, 65(6), pp. 535-542. ISSN 0907-4449. eISSN 1399-0047. Available under: doi: 10.1107/S0907444909010282

BibTex

@article{Diederichs2009Simul-6777,
  year={2009},
  doi={10.1107/S0907444909010282},
  title={Simulation of X-ray frames from macromolecular crystals using a ray-tracing approach},
  number={6},
  volume={65},
  issn={0907-4449},
  journal={Acta Crystallographica : Biological Crystallography},
  pages={535--542},
  author={Diederichs, Kay}
}

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