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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Estimates of the twinning fraction for macromolecular crystals using statistical models accounting for experimental errors.
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Estimates of the twinning fraction for macromolecular crystals using statistical models accounting for experimental errors.

机译:估计成对分数的大分子晶体使用统计模型占实验错误。

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摘要

An advanced statistical model is suggested that is designed to estimate the twinning fraction in merohedrally (or pseudo-merohedrally) twinned crystals. The model takes experimental errors of the measured intensities into account and is adapted to the accuracy of a particular X-ray experiment through the standard deviations of the reflection intensities. The theoretical probability distributions for the improved model are calculated using a Monte Carlo-type simulation procedure. The use of different statistical criteria (including likelihood) to estimate the optimal twinning-fraction value is discussed. The improved model enables better agreement of theoretical and observed cumulative distribution functions to be obtained and produces twinning-fraction estimates that are closer to the refined values in comparison to the conventional model, which disregards experimental errors. The results of the two approaches converge when applied to selected subsets of measured intensities of high accuracy.
机译:一个先进的统计模型是建议旨在估计成对分数缺面的(或pseudo-merohedrally)成双成对的晶体。测量强度,适应一个特定的x射线的准确性实验的标准偏差反射强度。改进的概率分布模型计算使用蒙特Carlo-type吗仿真过程。统计标准(包括可能性)估计最优twinning-fraction值进行了讨论。协议的理论和观察到的累积分布函数和获得产生twinning-fraction估计接近精确值相比传统的模型,它忽视了实验错误。收敛时应用于选定的子集测量精度高的强度。

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