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Metrics for comparison of crystallographic maps

Numerical comparison of crystallographic contour maps is used extensively in structure solution and model refinement, analysis and validation. However, traditional metrics such as the map correlation coefficient (map CC, real-space CC or RSCC) sometimes contradict the results of visual assessment of...

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Detalles Bibliográficos
Autores principales: Urzhumtsev, Alexandre, Afonine, Pavel V., Lunin, Vladimir Y., Terwilliger, Thomas C., Adams, Paul D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4188004/
https://www.ncbi.nlm.nih.gov/pubmed/25286844
http://dx.doi.org/10.1107/S1399004714016289
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author Urzhumtsev, Alexandre
Afonine, Pavel V.
Lunin, Vladimir Y.
Terwilliger, Thomas C.
Adams, Paul D.
author_facet Urzhumtsev, Alexandre
Afonine, Pavel V.
Lunin, Vladimir Y.
Terwilliger, Thomas C.
Adams, Paul D.
author_sort Urzhumtsev, Alexandre
collection PubMed
description Numerical comparison of crystallographic contour maps is used extensively in structure solution and model refinement, analysis and validation. However, traditional metrics such as the map correlation coefficient (map CC, real-space CC or RSCC) sometimes contradict the results of visual assessment of the corresponding maps. This article explains such apparent contradictions and suggests new metrics and tools to compare crystallographic contour maps. The key to the new methods is rank scaling of the Fourier syntheses. The new metrics are complementary to the usual map CC and can be more helpful in map comparison, in particular when only some of their aspects, such as regions of high density, are of interest.
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spelling pubmed-41880042014-10-24 Metrics for comparison of crystallographic maps Urzhumtsev, Alexandre Afonine, Pavel V. Lunin, Vladimir Y. Terwilliger, Thomas C. Adams, Paul D. Acta Crystallogr D Biol Crystallogr Research Papers Numerical comparison of crystallographic contour maps is used extensively in structure solution and model refinement, analysis and validation. However, traditional metrics such as the map correlation coefficient (map CC, real-space CC or RSCC) sometimes contradict the results of visual assessment of the corresponding maps. This article explains such apparent contradictions and suggests new metrics and tools to compare crystallographic contour maps. The key to the new methods is rank scaling of the Fourier syntheses. The new metrics are complementary to the usual map CC and can be more helpful in map comparison, in particular when only some of their aspects, such as regions of high density, are of interest. International Union of Crystallography 2014-09-27 /pmc/articles/PMC4188004/ /pubmed/25286844 http://dx.doi.org/10.1107/S1399004714016289 Text en © Urzhumtsev et al. 2014 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Papers
Urzhumtsev, Alexandre
Afonine, Pavel V.
Lunin, Vladimir Y.
Terwilliger, Thomas C.
Adams, Paul D.
Metrics for comparison of crystallographic maps
title Metrics for comparison of crystallographic maps
title_full Metrics for comparison of crystallographic maps
title_fullStr Metrics for comparison of crystallographic maps
title_full_unstemmed Metrics for comparison of crystallographic maps
title_short Metrics for comparison of crystallographic maps
title_sort metrics for comparison of crystallographic maps
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4188004/
https://www.ncbi.nlm.nih.gov/pubmed/25286844
http://dx.doi.org/10.1107/S1399004714016289
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