Cargando…
Toward Real Real-Space Refinement of Atomic Models
High-quality atomic models providing structural information are the results of their refinement versus diffraction data (reciprocal-space refinement), or versus experimental or experimentally based maps (real-space refinement). A proper real-space refinement can be achieved by comparing such a map w...
Autores principales: | , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9603565/ https://www.ncbi.nlm.nih.gov/pubmed/36292954 http://dx.doi.org/10.3390/ijms232012101 |
_version_ | 1784817585219436544 |
---|---|
author | Urzhumtsev, Alexandre G. Lunin, Vladimir Y. |
author_facet | Urzhumtsev, Alexandre G. Lunin, Vladimir Y. |
author_sort | Urzhumtsev, Alexandre G. |
collection | PubMed |
description | High-quality atomic models providing structural information are the results of their refinement versus diffraction data (reciprocal-space refinement), or versus experimental or experimentally based maps (real-space refinement). A proper real-space refinement can be achieved by comparing such a map with a map calculated from the atomic model. Similar to density distributions, the maps of a limited and even inhomogeneous resolution can also be calculated as sums of terms, known as atomic images, which are three-dimensional peaky functions surrounded by Fourier ripples. These atomic images and, consequently, the maps for the respective models, can be expressed analytically as functions of coordinates, atomic displacement parameters, and the local resolution. This work discusses the practical feasibility of such calculation for the real-space refinement of macromolecular atomic models. |
format | Online Article Text |
id | pubmed-9603565 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-96035652022-10-27 Toward Real Real-Space Refinement of Atomic Models Urzhumtsev, Alexandre G. Lunin, Vladimir Y. Int J Mol Sci Article High-quality atomic models providing structural information are the results of their refinement versus diffraction data (reciprocal-space refinement), or versus experimental or experimentally based maps (real-space refinement). A proper real-space refinement can be achieved by comparing such a map with a map calculated from the atomic model. Similar to density distributions, the maps of a limited and even inhomogeneous resolution can also be calculated as sums of terms, known as atomic images, which are three-dimensional peaky functions surrounded by Fourier ripples. These atomic images and, consequently, the maps for the respective models, can be expressed analytically as functions of coordinates, atomic displacement parameters, and the local resolution. This work discusses the practical feasibility of such calculation for the real-space refinement of macromolecular atomic models. MDPI 2022-10-11 /pmc/articles/PMC9603565/ /pubmed/36292954 http://dx.doi.org/10.3390/ijms232012101 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Urzhumtsev, Alexandre G. Lunin, Vladimir Y. Toward Real Real-Space Refinement of Atomic Models |
title | Toward Real Real-Space Refinement of Atomic Models |
title_full | Toward Real Real-Space Refinement of Atomic Models |
title_fullStr | Toward Real Real-Space Refinement of Atomic Models |
title_full_unstemmed | Toward Real Real-Space Refinement of Atomic Models |
title_short | Toward Real Real-Space Refinement of Atomic Models |
title_sort | toward real real-space refinement of atomic models |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9603565/ https://www.ncbi.nlm.nih.gov/pubmed/36292954 http://dx.doi.org/10.3390/ijms232012101 |
work_keys_str_mv | AT urzhumtsevalexandreg towardrealrealspacerefinementofatomicmodels AT luninvladimiry towardrealrealspacerefinementofatomicmodels |