A comparison of some heavy-atom refinement and phasing programs in a test case

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DIEDERICHS, Kay, 1994. A comparison of some heavy-atom refinement and phasing programs in a test case. In: CCP4 Newsletters. 31, pp. 23-31

@article{Diederichs1994compa-21240, title={A comparison of some heavy-atom refinement and phasing programs in a test case}, year={1994}, volume={31}, journal={CCP4 Newsletters}, pages={23--31}, author={Diederichs, Kay} }

<rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bibo="http://purl.org/ontology/bibo/" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:dcterms="http://purl.org/dc/terms/" xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > <rdf:Description rdf:about="https://kops.uni-konstanz.de/rdf/resource/123456789/21240"> <dc:rights>deposit-license</dc:rights> <dc:contributor>Diederichs, Kay</dc:contributor> <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2013-01-29T11:17:57Z</dcterms:available> <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2013-01-29T11:17:57Z</dc:date> <dcterms:issued>1994</dcterms:issued> <bibo:uri rdf:resource="http://kops.uni-konstanz.de/handle/123456789/21240"/> <dcterms:title>A comparison of some heavy-atom refinement and phasing programs in a test case</dcterms:title> <dc:creator>Diederichs, Kay</dc:creator> <dcterms:rights rdf:resource="http://nbn-resolving.org/urn:nbn:de:bsz:352-20140905103605204-4002607-1"/> <dcterms:abstract xml:lang="eng">The performance of some heavy atom refinement and phasing programs or packages (PROTEIN, VECREF/MLPHARE, HEAVY, DAREFI, PHASES, XtalView) was compared in a test case. As the success of heavy atom refinement and phasing heavily depends on the skills and experience of the investigator, and the resources for evaluation of more than one or two packages were not locally available, a proposal was posted in a Internet newsgroup (bionet.xtallography) and two mailing lists (CCP4 and O-info). Participants were given native and derivative diffraction data which had previously served to solve the structure, and used their favourite heavy atom refinement program to obtain the best possible heavy atom model and phases for the SIR and MIR case. The resulting phases were used to calculate the non-crystallographic symmetry (NCS) electron density correlation as a function of resolution (a measure that is already available during the heavy-atom refinement process once the NCS parameters are known) and were compared to the model phases; furthermore, the fit of the atomic model to the MIR maps was calculated. The results depend on both input to the programs and the programs themselves; with the data available these two factors of influence cannot be easily separated.</dcterms:abstract> <dc:language>eng</dc:language> <dcterms:bibliographicCitation>CCP4 Newsletters ; 31 (1994). - 23-31</dcterms:bibliographicCitation> </rdf:Description> </rdf:RDF>

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