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首页> 美国卫生研究院文献>Acta Crystallographica Section D: Biological Crystallography >Weak data do not make a free lunch only a cheap meal
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Weak data do not make a free lunch only a cheap meal

机译：数据不足不能免费午餐只能便宜一顿饭

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摘要

Four data sets were processed at resolutions significantly exceeding the criteria traditionally used for estimating the diffraction data resolution limit. The analysis of these data and the corresponding model-quality indicators suggests that the criteria of resolution limits widely adopted in the past may be somewhat conservative. Various parameters, such as R merge and I/σ(I), optical resolution and the correlation coefficients CC1/2 and CC*, can be used for judging the internal data quality, whereas the reliability factors R and R free as well as the maximum-likelihood target values and real-space map correlation coefficients can be used to estimate the agreement between the data and the refined model. However, none of these criteria provide a reliable estimate of the data resolution cutoff limit. The analysis suggests that extension of the maximum resolution by about 0.2 Å beyond the currently adopted limit where the I/σ(I) value drops to 2.0 does not degrade the quality of the refined structural models, but may sometimes be advantageous. Such an extension may be particularly beneficial for significantly anisotropic diffraction. Extension of the maximum resolution at the stage of data collection and structure refinement is cheap in terms of the required effort and is definitely more advisable than accepting a too conservative resolution cutoff, which is unfortunately quite frequent among the crystal structures deposited in the Protein Data Bank.
机译：处理了四个数据集，其分辨率大大超过了传统上用于估计衍射数据分辨率极限的标准。对这些数据和相应的模型质量指标的分析表明，过去广泛采用的分辨率限制标准可能有些保守。可以使用各种参数（例如R合并和I /σ（I），光学分辨率以及相关系数CC1 / 2和CC *）来判断内部数据质量，而可靠性因子R和R free以及最大似然目标值和实空间图相关系数可用于估计数据与精炼模型之间的一致性。但是，这些标准均不能提供数据分辨率截止极限的可靠估计。分析表明，将最大分辨率扩展超过当前采用的I /σ（I）值降至2.0的限制约0.2？Å不会降低精制结构模型的质量，但有时可能是有利的。这种延伸对于明显的各向异性衍射可能特别有利。在数据收集和结构完善阶段，最大分辨率的扩展相对于所需的工作而言是廉价的，并且比接受过于保守的分辨率截止绝对更可取，不幸的是，这种截止在蛋白质数据库中沉积的晶体结构中非常常见。

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