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首页> 外文期刊>Acta crystallographica. Section D, Structural biology >Raw diffraction data are our ground truth from which all subsequent workflows develop
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Raw diffraction data are our ground truth from which all subsequent workflows develop

机译：原始衍射数据是我们的地面真理所有后续工作流开发

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摘要

Defining best practice in science is challenging. International consensus is facilitated by the International Science Council via its members such as the International Union of Crystallography (IUCr). The crystallographic community has many decades of tradition linking articles with the underpinning data, and is admired across all sciences accordingly. Crystallography has always been at the forefront of harnessing new technology in the service of consensus. Technology has provided new vast data-archiving opportunities, allowing the preservation of raw diffraction data, along with article and database depositions of a model's coordinates and associated structure factors. The raw diffraction data, which can now be preserved, are the ground truth from which all subsequent workflows develop. Journal editorial boards provide a practical forum for setting the criteria to decide if a study's files are truly the version of record. Within that, reality involves a variance of reasonable workflows. But what is a reasonable variance? Workflows must be detailed carefully by authors in explaining what they have done. There is a great, and increasing, diversity of macromolecular crystallography analyses, and yet an increased constraint on how much can be written in an article about the workflow used. Raw data provide the ultimate reproducibility evidence. A part of reproducibility and replicability is using an agreed vocabulary; the meaning of words such as precision and accuracy and, more recently, the confidence of a protein structure prediction should feature in approaching 'truth'.
机译：定义最佳实践在科学是具有挑战性的。促进了国际共识国际科学理事会通过其成员如国际联盟晶体学(IUCr)。社区有许多年的传统链接文章的基础数据,欣赏所有相应的科学。晶体学一直走在前列利用新技术的服务共识。数据归档的机会,允许保存原始衍射数据,以及文章和数据库模型的口供坐标和相关的结构因素。现在可以保存原始衍射数据,所有后续的地面真理吗工作流开发。提供一个实际设置的论坛标准来决定是否真正研究的文件的版本记录。涉及一个方差的合理的工作流程。合理的差异是什么?详细的作者仔细的解释他们所做的。大分子晶体学的多样性分析,但增加约束如何可以写一篇关于使用工作流。再现性的证据。重复性和复现性使用同意词汇;精密度和准确度,最近,蛋白质结构预测的信心应该在接近“真相”功能。

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