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Making a difference in multi-data-set crystallography : simple and deterministic data-scaling/selection methods

Making a difference in multi-data-set crystallography : simple and deterministic data-scaling/selection methods

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ASSMANN, Greta M., Meitian WANG, Kay DIEDERICHS, 2020. Making a difference in multi-data-set crystallography : simple and deterministic data-scaling/selection methods. In: Acta Crystallographica Section D : Structural Biology. Wiley. 76(Pt 7). ISSN 0907-4449. eISSN 2059-7983. Available under: doi: 10.1107/S2059798320006348

@article{Assmann2020-07-01Makin-49883, title={Making a difference in multi-data-set crystallography : simple and deterministic data-scaling/selection methods}, year={2020}, doi={10.1107/S2059798320006348}, number={Pt 7}, volume={76}, issn={0907-4449}, journal={Acta Crystallographica Section D : Structural Biology}, author={Assmann, Greta M. and Wang, Meitian and Diederichs, Kay} }

<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/rdf/resource/123456789/49883"> <dc:contributor>Wang, Meitian</dc:contributor> <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/rdf/resource/123456789/28"/> <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2020-06-16T11:44:33Z</dc:date> <dc:contributor>Assmann, Greta M.</dc:contributor> <dc:language>eng</dc:language> <dcterms:hasPart rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/49883/1/Assmann_2-1je712k9dgbdx4.pdf"/> <dc:creator>Diederichs, Kay</dc:creator> <dcterms:issued>2020-07-01</dcterms:issued> <dspace:hasBitstream rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/49883/1/Assmann_2-1je712k9dgbdx4.pdf"/> <dc:creator>Wang, Meitian</dc:creator> <dc:contributor>Diederichs, Kay</dc:contributor> <dcterms:rights rdf:resource="https://rightsstatements.org/page/InC/1.0/"/> <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/> <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2020-06-16T11:44:33Z</dcterms:available> <bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/49883"/> <dc:rights>terms-of-use</dc:rights> <dcterms:abstract>Phasing by single-wavelength anomalous diffraction (SAD) from multiple crystallographic data sets can be particularly demanding because of the weak anomalous signal and possible non-isomorphism. The identification and exclusion of non-isomorphous data sets by suitable indicators is therefore indispensable. Here, simple and robust data-selection methods are described. A multi-dimensional scaling procedure is first used to identify data sets with large non-isomorphism relative to clusters of other data sets. Within each cluster that it identifies, further selection is based on the weighted ΔCC1/2, a quantity representing the influence of a set of reflections on the overall CC1/2 of the merged data. The anomalous signal is further improved by optimizing the scaling protocol. The success of iterating the selection and scaling steps was verified by substructure determination and subsequent structure solution. Three serial synchrotron crystallography (SSX) SAD test cases with hundreds of partial data sets and one test case with 62 complete data sets were analyzed. Structure solution was dramatically simplified with this procedure, and enabled solution of the structures after a few selection/scaling iterations. To explore the limits, the procedure was tested with much fewer data than originally required and could still solve the structure in several cases. In addition, an SSX data challenge, minimizing the number of (simulated) data sets necessary to solve the structure, was significantly underbid.</dcterms:abstract> <foaf:homepage rdf:resource="http://localhost:8080/jspui"/> <dcterms:title>Making a difference in multi-data-set crystallography : simple and deterministic data-scaling/selection methods</dcterms:title> <dc:creator>Assmann, Greta M.</dc:creator> <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/rdf/resource/123456789/28"/> </rdf:Description> </rdf:RDF>

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