Zero-dose extrapolation as part of macromolecular synchrotron data reduction

Diederichs, Kay; McSweeney, Sean; Ravelli, Raimond B. G.

Zero-dose extrapolation as part of macromolecular synchrotron data reduction

Files

Zero_dose_extrapolation_as_part_of_macromolecular_synchrotron_data_reduction.pdf(708.81 KB)

Date

2003

Authors

Diederichs, Kay

McSweeney, Sean

Ravelli, Raimond B. G.

Publication type

Journal article

Published in

Acta Crystallographica, Section D ; 59 (2003), 5. - pp. 903-909. - ISSN 0907-4449

Abstract

Radiation damage to macromolecular crystals at third-generation synchrotron sites constitutes a major source of systematic error in X-ray data collection. Here, a computational method to partially correct the observed intensities during data reduction is described and investigated. The method consists of a redundancy-based zero-dose extrapolation of a decay function that is fitted to the intensities of all observations of a unique reflection as a function of dose. It is shown in a test case with weak anomalous signal that this conceptually simple correction, when applied to each unique reflection, can significantly improve the accuracy of averaged intensities and single-wavelength anomalous dispersion phases and leads to enhanced experimental electron-density maps. Limitations of and possible improvements to the method are discussed.

Subject (DDC)

570 Biosciences, Biology

Keywords

radiation damage,zero-dose extrapolation

Cite This

ISO 690

DIEDERICHS, Kay, Sean MCSWEENEY, Raimond B. G. RAVELLI, 2003. Zero-dose extrapolation as part of macromolecular synchrotron data reduction. In: Acta Crystallographica, Section D. 59(5), pp. 903-909. ISSN 0907-4449. Available under: doi: 10.1107/S0907444903006516

BibTex

@article{Diederichs2003Zerod-6590,
  year={2003},
  doi={10.1107/S0907444903006516},
  title={Zero-dose extrapolation as part of macromolecular synchrotron data reduction},
  number={5},
  volume={59},
  issn={0907-4449},
  journal={Acta Crystallographica, Section D},
  pages={903--909},
  author={Diederichs, Kay and McSweeney, Sean and Ravelli, Raimond B. G.}
}

RDF

<rdf:RDF
    xmlns:dcterms="http://purl.org/dc/terms/"
    xmlns:dc="http://purl.org/dc/elements/1.1/"
    xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
    xmlns:bibo="http://purl.org/ontology/bibo/"
    xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#"
    xmlns:foaf="http://xmlns.com/foaf/0.1/"
    xmlns:void="http://rdfs.org/ns/void#"
    xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > 
  <rdf:Description rdf:about="https://kops.uni-konstanz.de/server/rdf/resource/123456789/6590">
    <dc:language>eng</dc:language>
    <dc:contributor>McSweeney, Sean</dc:contributor>
    <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
    <dcterms:hasPart rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/6590/1/Zero_dose_extrapolation_as_part_of_macromolecular_synchrotron_data_reduction.pdf"/>
    <dcterms:rights rdf:resource="http://creativecommons.org/licenses/by-nc-nd/2.0/"/>
    <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/28"/>
    <dcterms:abstract xml:lang="eng">Radiation damage to macromolecular crystals at third-generation synchrotron sites constitutes a major source of systematic error in X-ray data collection. Here, a computational method to partially correct the observed intensities during data reduction is described and investigated. The method consists of a redundancy-based zero-dose extrapolation of a decay function that is fitted to the intensities of all observations of a unique reflection as a function of dose. It is shown in a test case with weak anomalous signal that this conceptually simple correction, when applied to each unique reflection, can significantly improve the accuracy of averaged intensities and single-wavelength anomalous dispersion phases and leads to enhanced experimental electron-density maps. Limitations of and possible improvements to the method are discussed.</dcterms:abstract>
    <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/28"/>
    <dcterms:bibliographicCitation>First publ. in: Acta Crystallographica, Section D 59 (2003), pp. 903-909</dcterms:bibliographicCitation>
    <dc:rights>Attribution-NonCommercial-NoDerivs 2.0 Generic</dc:rights>
    <dcterms:title>Zero-dose extrapolation as part of macromolecular synchrotron data reduction</dcterms:title>
    <foaf:homepage rdf:resource="http://localhost:8080/"/>
    <dc:format>application/pdf</dc:format>
    <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2011-03-24T17:27:38Z</dcterms:available>
    <dc:contributor>Diederichs, Kay</dc:contributor>
    <bibo:uri rdf:resource="http://kops.uni-konstanz.de/handle/123456789/6590"/>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2011-03-24T17:27:38Z</dc:date>
    <dc:creator>Ravelli, Raimond B. G.</dc:creator>
    <dc:creator>McSweeney, Sean</dc:creator>
    <dc:creator>Diederichs, Kay</dc:creator>
    <dc:contributor>Ravelli, Raimond B. G.</dc:contributor>
    <dspace:hasBitstream rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/6590/1/Zero_dose_extrapolation_as_part_of_macromolecular_synchrotron_data_reduction.pdf"/>
    <dcterms:issued>2003</dcterms:issued>
  </rdf:Description>
</rdf:RDF>

Bibliography of Konstanz

No