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首页> 外文期刊>The FEBS journal >Detect, correct, retract: How to manage incorrect structural models
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Detect, correct, retract: How to manage incorrect structural models

机译：检测，正确，缩回：如何管理不正确的结构模型

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摘要

The massive technical and computational progress of biomolecular crystallography has generated some adverse side effects. Most crystal structure models, produced by crystallographers or well-trained structural biologists, constitute useful sources of information, but occasional extreme outliers remind us that the process of structure determination is not fail-safe. The occurrence of severe errors or gross misinterpretations raises fundamental questions: Why do such aberrations emerge in the first place? How did they evade the sophisticated validation procedures which often produce clear and dire warnings, and why were severe errors not noticed by the depositors themselves, their supervisors, referees and editors? Once detected, what can be done to either correct, improve or eliminate such models? How do incorrect models affect the underlying claims or biomedical hypotheses they were intended, but failed, to support? What is the long-range effect of the propagation of such errors? And finally, what mechanisms can be envisioned to restore the validity of the scientific record and, if necessary, retract publications that are clearly invalidated by the lack of experimental evidence? We suggest that cognitive bias and flawed epistemology are likely at the root of the problem. By using examples from the published literature and from public repositories such as the Protein Data Bank, we provide case summaries to guide correction or improvement of structural models. When strong claims are unsustainable because of a deficient crystallographic model, removal of such a model and even retraction of the affected publication are necessary to restore the integrity of the scientific record.
机译：生物分子晶体学的大规模技术和计算进展产生了一些不良副作用。由晶体结构或训练有素的结构生物学家生产的大多数晶体结构模型构成了有用的信息来源，但偶尔的极端异常值提醒我们，结构确定的过程不是安全的。严重错误或严重误解的发生提出了基本问题：为什么这样的像差首先出现？他们是如何逃避经常产生清晰和可怕的警告的复杂验证程序的复杂验证程序，以及为什么存款人本身没有注意到严重错误，他们的监事，裁判和编辑？一旦检测到，可以正确地完成，改进或消除此类模型？不正确的模型如何影响他们的目的地索赔或生物医学假设，但却失败，支持？这种错误传播的远程效果是多少？最后，可以设想哪些机制来恢复科学记录的有效性，并在必要时收回缺乏实验证据明确无效的出版物？我们建议认知偏见和有缺陷的认识论可能处于问题的根本。通过使用公开文献和来自蛋白质数据库等公共存储库的示例，我们提供指导修正或改进结构模型的案例摘要。当强烈的权利要求是不可持续的，因为缺乏晶形模型，消除这种模型并甚至缩回受影响的出版物是必要的，以恢复科学记录的完整性。

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