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Semi-empirical model to estimate ideal conditions for the growth of large protein crystals
A large high-quality crystal is required to specify the positions of H atoms in neutron structural analysis. Consequently, several methods have been proposed for obtaining such large crystals, and theoretical considerations for growing them have been presented. However, further investigation is requ...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7709197/ https://www.ncbi.nlm.nih.gov/pubmed/33263323 http://dx.doi.org/10.1107/S205979832001445X |
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author | Nakamura, Hirohiko Takahashi, Sachiko Inaka, Koji Tanaka, Hiroaki |
author_facet | Nakamura, Hirohiko Takahashi, Sachiko Inaka, Koji Tanaka, Hiroaki |
author_sort | Nakamura, Hirohiko |
collection | PubMed |
description | A large high-quality crystal is required to specify the positions of H atoms in neutron structural analysis. Consequently, several methods have been proposed for obtaining such large crystals, and theoretical considerations for growing them have been presented. However, further investigation is required to obtain a numerical model that can provide quantitative experimental conditions for obtaining a single large crystal. In the case of protein crystallization experiments, the amount of sample is often limited. Therefore, it is more realistic to make a rough estimation from a small number of experiments. This paper proposes a method of estimating the optimum experimental conditions for the growth of large protein crystals by performing a small number of experiments using a micro-batch method and reporting a numerical model based on nucleation theory and a linear approximation of the crystal-growth rate. Specifically, micro-batch experiments are performed to provide the empirical parameters for the model and to help to estimate the conditions for the growth of a crystal of a predetermined size using a certain sample concentration and volume. This method is offered as a step on the path towards efficiently and rationally producing large crystals that can be subjected to neutron diffraction without depending on luck or on performing many experiments. It is expected to contribute to drug design and the elucidation of protein molecular functions and mechanisms by obtaining positional information on H atoms in the protein molecule, which is an advantage of neutron diffraction. |
format | Online Article Text |
id | pubmed-7709197 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-77091972020-12-09 Semi-empirical model to estimate ideal conditions for the growth of large protein crystals Nakamura, Hirohiko Takahashi, Sachiko Inaka, Koji Tanaka, Hiroaki Acta Crystallogr D Struct Biol Isdsb2019 A large high-quality crystal is required to specify the positions of H atoms in neutron structural analysis. Consequently, several methods have been proposed for obtaining such large crystals, and theoretical considerations for growing them have been presented. However, further investigation is required to obtain a numerical model that can provide quantitative experimental conditions for obtaining a single large crystal. In the case of protein crystallization experiments, the amount of sample is often limited. Therefore, it is more realistic to make a rough estimation from a small number of experiments. This paper proposes a method of estimating the optimum experimental conditions for the growth of large protein crystals by performing a small number of experiments using a micro-batch method and reporting a numerical model based on nucleation theory and a linear approximation of the crystal-growth rate. Specifically, micro-batch experiments are performed to provide the empirical parameters for the model and to help to estimate the conditions for the growth of a crystal of a predetermined size using a certain sample concentration and volume. This method is offered as a step on the path towards efficiently and rationally producing large crystals that can be subjected to neutron diffraction without depending on luck or on performing many experiments. It is expected to contribute to drug design and the elucidation of protein molecular functions and mechanisms by obtaining positional information on H atoms in the protein molecule, which is an advantage of neutron diffraction. International Union of Crystallography 2020-11-26 /pmc/articles/PMC7709197/ /pubmed/33263323 http://dx.doi.org/10.1107/S205979832001445X Text en © Nakamura et al. 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Isdsb2019 Nakamura, Hirohiko Takahashi, Sachiko Inaka, Koji Tanaka, Hiroaki Semi-empirical model to estimate ideal conditions for the growth of large protein crystals |
title | Semi-empirical model to estimate ideal conditions for the growth of large protein crystals |
title_full | Semi-empirical model to estimate ideal conditions for the growth of large protein crystals |
title_fullStr | Semi-empirical model to estimate ideal conditions for the growth of large protein crystals |
title_full_unstemmed | Semi-empirical model to estimate ideal conditions for the growth of large protein crystals |
title_short | Semi-empirical model to estimate ideal conditions for the growth of large protein crystals |
title_sort | semi-empirical model to estimate ideal conditions for the growth of large protein crystals |
topic | Isdsb2019 |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7709197/ https://www.ncbi.nlm.nih.gov/pubmed/33263323 http://dx.doi.org/10.1107/S205979832001445X |
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