## Paired refinement under the control of PAIREF

2020
Malý, Martin
Dohnálek, Jan
Kolenko, Petr
Journal article
Published
##### Published in
IUCrJ ; 7 (2020), 4. - pp. 681-692. - International Union of Crystallography (IUCr). - eISSN 2052-2525
##### Abstract
Crystallographic resolution is a key characteristic of diffraction data and represents one of the first decisions an experimenter has to make in data evaluation. Conservative approaches to the high-resolution cutoff determination are based on a number of criteria applied to the processed X-ray diffraction data only. However, high-resolution data that are weaker than arbitrary cutoffs can still result in the improvement of electron-density maps and refined structure models. Therefore, the impact of reflections from resolution shells higher than those previously used in conservative structure refinement should be analysed by the paired refinement protocol. For this purpose, a tool called PAIREF was developed to provide automation of this protocol. As a new feature, a complete cross-validation procedure has also been implemented. Here, the design, usage and control of the program are described, and its application is demonstrated on six data sets. The results prove that the inclusion of high-resolution data beyond the conventional criteria can lead to more accurate structure models.
##### Subject (DDC)
570 Biosciences, Biology
##### Cite This
ISO 690MALÝ, Martin, Kay DIEDERICHS, Jan DOHNÁLEK, Petr KOLENKO, 2020. Paired refinement under the control of PAIREF. In: IUCrJ. International Union of Crystallography (IUCr). 7(4), pp. 681-692. eISSN 2052-2525. Available under: doi: 10.1107/S2052252520005916
BibTex
@article{Maly2020Paire-50203,
year={2020},
doi={10.1107/S2052252520005916},
title={Paired refinement under the control of PAIREF},
number={4},
volume={7},
journal={IUCrJ},
pages={681--692},
author={Malý, Martin and Diederichs, Kay and Dohnálek, Jan and Kolenko, Petr}
}

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#" >
<dcterms:issued>2020</dcterms:issued>
<dc:contributor>Dohnálek, Jan</dc:contributor>
<dc:language>eng</dc:language>
<dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/28"/>
<dspace:hasBitstream rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/50203/1/Maly_2-hxirl2isfqf33.pdf"/>
<dcterms:title>Paired refinement under the control of PAIREF</dcterms:title>
<dc:contributor>Diederichs, Kay</dc:contributor>
<dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2020-07-10T09:49:08Z</dcterms:available>
<dc:contributor>Kolenko, Petr</dc:contributor>
<dc:creator>Diederichs, Kay</dc:creator>
<foaf:homepage rdf:resource="http://localhost:8080/"/>
<void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
<bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/50203"/>
<dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/28"/>
<dc:creator>Kolenko, Petr</dc:creator>
<dcterms:hasPart rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/50203/1/Maly_2-hxirl2isfqf33.pdf"/>
<dcterms:abstract xml:lang="eng">Crystallographic resolution is a key characteristic of diffraction data and represents one of the first decisions an experimenter has to make in data evaluation. Conservative approaches to the high-resolution cutoff determination are based on a number of criteria applied to the processed X-ray diffraction data only. However, high-resolution data that are weaker than arbitrary cutoffs can still result in the improvement of electron-density maps and refined structure models. Therefore, the impact of reflections from resolution shells higher than those previously used in conservative structure refinement should be analysed by the paired refinement protocol. For this purpose, a tool called PAIREF was developed to provide automation of this protocol. As a new feature, a complete cross-validation procedure has also been implemented. Here, the design, usage and control of the program are described, and its application is demonstrated on six data sets. The results prove that the inclusion of high-resolution data beyond the conventional criteria can lead to more accurate structure models.</dcterms:abstract>