Document Detail


Phasing via SAD/MAD data: the method of the joint probability distribution functions.
MedLine Citation:
PMID:  14684895     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
The method of the joint probability distribution functions is applied to derive a probabilistic formula which is able to phase reflections in the MAD case accurately, under the condition that the anomalous-scatterer substructure has been defined previously. The mathematical approach takes into account both measurement and model errors, which are treated as primitive random variables, as well as the atomic positions defining the unknown part of the crystal structure. The probabilistic formula has the classical tangent expression. All the parameters influencing the phase estimation are immediately interpretable in terms of experimental quantities: i.e. anomalous and dispersive differences, magnitude of the errors and normalized structure-factor moduli. The formula has been applied to several practical cases: a procedure has also been designed which is able to refine the phases and lead to easily interpretable electron-density maps.
Authors:
Carmelo Giacovazzo; Dritan Siliqi
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Publication Detail:
Type:  Comparative Study; Journal Article     Date:  2003-12-18
Journal Detail:
Title:  Acta crystallographica. Section D, Biological crystallography     Volume:  60     ISSN:  0907-4449     ISO Abbreviation:  Acta Crystallogr. D Biol. Crystallogr.     Publication Date:  2004 Jan 
Date Detail:
Created Date:  2003-12-19     Completed Date:  2004-08-31     Revised Date:  2007-07-24    
Medline Journal Info:
Nlm Unique ID:  9305878     Medline TA:  Acta Crystallogr D Biol Crystallogr     Country:  Denmark    
Other Details:
Languages:  eng     Pagination:  73-82     Citation Subset:  IM    
Affiliation:
Dipartimento Geomineralogico, Università di Bari, Campus Universitario, Via Orabona 4, 70125 Bari, Italy. carmelo.giovazzo@ic.cnr.it
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MeSH Terms
Descriptor/Qualifier:
Crystallography, X-Ray / methods*
Data Interpretation, Statistical*
Least-Squares Analysis
Proteins / chemistry*
Chemical
Reg. No./Substance:
0/Proteins

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