Advances inab initioprotein phasing by Patterson deconvolution techniques
Autor: | Liberato De Caro, Carmelo Giacovazzo, Rocco Caliandro, Benedetta Carrozzini, Giovanni Luca Cascarano, Dritan Siliqi |
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Rok vydání: | 2007 |
Předmět: |
Computer science
low-resolution data Fast Fourier transform Ab initio Function (mathematics) Phaser General Biochemistry Genetics and Molecular Biology Superposition principle ab initio protein phasing Position (vector) Computational chemistry Limit (mathematics) Deconvolution Patterson deconvolution Algorithm light-atom structures |
Zdroj: | Journal of applied crystallography 40 (2007): 883–890. doi:10.1107/S0021889807036825 info:cnr-pdr/source/autori:Caliandro R. 1, Carrozzini B. 1, Cascarano G.L. 1, De Caro L. 1, Giacovazzo G. 1 and Siliqi D. 1/titolo:Advances in ab initio protein phasing by Patterson deconvolution techniques/doi:10.1107%2FS0021889807036825/rivista:Journal of applied crystallography/anno:2007/pagina_da:883/pagina_a:890/intervallo_pagine:883–890/volume:40 |
ISSN: | 0021-8898 |
DOI: | 10.1107/s0021889807036825 |
Popis: | New algorithms have been devised and implemented in the programSIR2007for the deconvolution of Patterson mapsviathe use of implication transformations and of the minimum superposition function. The new algorithms concern several practical aspects, such as the use of weighted Patterson syntheses to simplify the recognition of useful pivot peaks, the definition of a ranking criterion for them, the introduction of an early figure of merit to discard useless pivots and the fast Fourier transform transposition of theRELAXalgorithm, aiming to find the correct location when the current molecular model is translated with respect to the true position. The advantages of the new procedure have been assessed using a large set of test structures. The results have been analysed with respect to four parameters: the CPU time necessary for obtaining and recognizing the correct solution, the presence of heavy atoms, the complexity limit of the structures solvableab initio, and the data resolution limit. |
Databáze: | OpenAIRE |
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