B-Factor Rescaling for Protein Crystal Structure Analyses

Author:

Mlynek Georg1ORCID,Djinović-Carugo Kristina123,Carugo Oliviero4ORCID

Affiliation:

1. Department of Structural and Computational Biology, Max Perutz Labs, University of Vienna, 1010 Vienna, Austria

2. Department of Biochemistry, Faculty of Chemistry and Chemical Technology, University of Ljubljana, 1000 Ljubljana, Slovenia

3. European Molecular Biology Laboratory (EMBL) Grenoble, 38000 Grenoble, France

4. Department of Chemistry, University of Pavia, 27100 Pavia, Italy

Abstract

The B-factor, also known as the atomic displacement parameter, is a fundamental metric in crystallography for quantifying the positional flexibility of atoms within crystal lattices. In structural biology, various developments have expanded the use of B-factors beyond conventional crystallographic analysis, allowing for a deeper understanding of protein flexibility, enzyme manipulation, and an improved understanding of molecular dynamics. However, the interpretation of B-factors is complicated by their sensitivity to various experimental and computational factors, necessitating rigorous rescaling methods to ensure meaningful comparisons across different structures. This article provides an in-depth description of rescaling approaches used for B-factors. It includes an examination of several methods for managing conformational disorder and selecting the atom types required for the analysis.

Publisher

MDPI AG

Reference52 articles.

1. Atomic Dispacement Parameter Nomenclature. Report of a Subcommittee on Atomic Displacement Parameter Nomenclature;Trueblood;Acta Crystallogr.,1996

2. Giacovazzo, C., Monaco, H.L., Viterbo, D., Scordari, F., Gilli, G., Zanotti, G., Catti, M., and Paufler, P. (2002). Fundamentals of Crystallography, Oxford University Press.

3. Interferenz von Röntgenstrahlen und Wärmebewegung;Debye;Ann. Phys.,1913

4. Zur Frage der Einwirkung der Wärmebewegung auf die Interferenz von Röntgenstrahlen;Waller;Z. Phys. A,1923

5. Utility of B-factors in protein science: Interpreting rigidity, flexibility, and internal motion and engineering;Sun;Chem. Rev.,2019

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3