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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...
Autores principales: | , , , , , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2008
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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. |
format | Text |
id | pubmed-2424225 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2008 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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