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首页> 外文期刊>IUCrJ >Radiation damage in small-molecule crystallography: fact not fiction
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Radiation damage in small-molecule crystallography: fact not fiction

机译：小分子晶体学中的辐射损伤：事实并非虚构

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摘要

Traditionally small-molecule crystallographers have not usually observed or recognized significant radiation damage to their samples during diffraction experiments. However, the increased flux densities provided by third-generation synchrotrons have resulted in increasing numbers of observations of this phenomenon. The diversity of types of small-molecule systems means it is not yet possible to propose a general mechanism for their radiation-induced sample decay, however characterization of the effects will permit attempts to understand and mitigate it. Here, systematic experiments are reported on the effects that sample temperature and beam attenuation have on radiation damage progression, allowing qualitative and quantitative assessment of their impact on crystals of a small-molecule test sample. To allow inter-comparison of different measurements, radiation-damage metrics (diffraction-intensity decline, resolution fall-off, scaling B-factor increase) are plotted against the absorbed dose. For ease-of-dose calculations, the software developed for protein crystallography, RADDOSE-3D, has been modified for use in small-molecule crystallography. It is intended that these initial experiments will assist in establishing protocols for small-molecule crystallographers to optimize the diffraction signal from their samples prior to the onset of the deleterious effects of radiation damage.
机译：传统上，小分子晶体学家通常不会在衍射实验中观察到或识别出对样品的明显辐射损伤。但是，第三代同步加速器提供的磁通密度增加，导致对该现象的观察次数增加。小分子系统类型的多样性意味着尚不可能为它们的辐射诱导的样品衰减提出通用的机制，但是对这些效应的表征将允许人们尝试去理解和减轻它。在这里，系统的实验报道了样品温度和光束衰减对辐射损伤进展的影响，从而可以定性和定量评估它们对小分子测试样品晶体的影响。为了进行不同测量值的相互比较，针对吸收剂量绘制了辐射损伤指标（衍射强度下降，分辨率下降，标度B因子增加）。为了简化剂量计算，为蛋白质晶体学开发的软件RADDOSE-3D已经过修改，可用于小分子晶体学。这些初始实验旨在帮助建立小分子晶体学家的方案，以在辐射损害的有害影响发生之前优化其样品的衍射信号。

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