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Iterative-build OMIT maps: map improvement by iterative model building and refinement without model bias

A procedure for carrying out iterative model building, density modification and refinement is presented in which the density in an OMIT region is essentially unbiased by an atomic model. Density from a set of overlapping OMIT regions can be combined to create a composite ‘iterative-build’ OMIT map t...

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Autores principales: Terwilliger, Thomas C., Grosse-Kunstleve, Ralf W., Afonine, Pavel V., Moriarty, Nigel W., Adams, Paul D., Read, Randy J., Zwart, Peter H., Hung, Li-Wei
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2008
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2424225/
https://www.ncbi.nlm.nih.gov/pubmed/18453687
http://dx.doi.org/10.1107/S0907444908004319
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author Terwilliger, Thomas C.
Grosse-Kunstleve, Ralf W.
Afonine, Pavel V.
Moriarty, Nigel W.
Adams, Paul D.
Read, Randy J.
Zwart, Peter H.
Hung, Li-Wei
author_facet Terwilliger, Thomas C.
Grosse-Kunstleve, Ralf W.
Afonine, Pavel V.
Moriarty, Nigel W.
Adams, Paul D.
Read, Randy J.
Zwart, Peter H.
Hung, Li-Wei
author_sort Terwilliger, Thomas C.
collection PubMed
description A procedure for carrying out iterative model building, density modification and refinement is presented in which the density in an OMIT region is essentially unbiased by an atomic model. Density from a set of overlapping OMIT regions can be combined to create a composite ‘iterative-build’ OMIT map that is everywhere unbiased by an atomic model but also everywhere benefiting from the model-based information present elsewhere in the unit cell. The procedure may have applications in the validation of specific features in atomic models as well as in overall model validation. The procedure is demonstrated with a molecular-replacement structure and with an experimentally phased structure and a variation on the method is demonstrated by removing model bias from a structure from the Protein Data Bank.
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spelling pubmed-24242252009-03-05 Iterative-build OMIT maps: map improvement by iterative model building and refinement without model bias Terwilliger, Thomas C. Grosse-Kunstleve, Ralf W. Afonine, Pavel V. Moriarty, Nigel W. Adams, Paul D. Read, Randy J. Zwart, Peter H. Hung, Li-Wei Acta Crystallogr D Biol Crystallogr Research Papers A procedure for carrying out iterative model building, density modification and refinement is presented in which the density in an OMIT region is essentially unbiased by an atomic model. Density from a set of overlapping OMIT regions can be combined to create a composite ‘iterative-build’ OMIT map that is everywhere unbiased by an atomic model but also everywhere benefiting from the model-based information present elsewhere in the unit cell. The procedure may have applications in the validation of specific features in atomic models as well as in overall model validation. The procedure is demonstrated with a molecular-replacement structure and with an experimentally phased structure and a variation on the method is demonstrated by removing model bias from a structure from the Protein Data Bank. International Union of Crystallography 2008-05-01 2008-04-19 /pmc/articles/PMC2424225/ /pubmed/18453687 http://dx.doi.org/10.1107/S0907444908004319 Text en © International Union of Crystallography 2008 http://journals.iucr.org/services/termsofuse.html This is an open-access article distributed under the terms described at http://journals.iucr.org/services/termsofuse.html.
spellingShingle Research Papers
Terwilliger, Thomas C.
Grosse-Kunstleve, Ralf W.
Afonine, Pavel V.
Moriarty, Nigel W.
Adams, Paul D.
Read, Randy J.
Zwart, Peter H.
Hung, Li-Wei
Iterative-build OMIT maps: map improvement by iterative model building and refinement without model bias
title Iterative-build OMIT maps: map improvement by iterative model building and refinement without model bias
title_full Iterative-build OMIT maps: map improvement by iterative model building and refinement without model bias
title_fullStr Iterative-build OMIT maps: map improvement by iterative model building and refinement without model bias
title_full_unstemmed Iterative-build OMIT maps: map improvement by iterative model building and refinement without model bias
title_short Iterative-build OMIT maps: map improvement by iterative model building and refinement without model bias
title_sort iterative-build omit maps: map improvement by iterative model building and refinement without model bias
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2424225/
https://www.ncbi.nlm.nih.gov/pubmed/18453687
http://dx.doi.org/10.1107/S0907444908004319
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