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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Accounting for partiality in serial crystallography using ray-tracing principles
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Accounting for partiality in serial crystallography using ray-tracing principles

机译：会计系列的偏爱晶体学利用射线追踪原理

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摘要

Serial crystallography generates 'still' diffraction data sets that are composed of single diffraction images obtained from a large number of crystals arbitrarily oriented in the X-ray beam. Estimation of the reflection partialities, which accounts for the expected observed fractions of diffraction intensities, has so far been problematic. In this paper, a method is derived for modelling the partialities by making use of the ray-tracing diffraction-integration method EVAL. The method estimates partialities based on crystal mosaicity, beam divergence, wavelength dispersion, crystal size and the interference function, accounting for crystallite size. It is shown that modelling of each reflection by a distribution of interference-function weighted rays yields a 'still' Lorentz factor. Still data are compared with a conventional rotation data set collected from a single lysozyme crystal. Overall, the presented still integration method improves the data quality markedly. The R factor of the still data compared with the rotation data decreases from 26% using a Monte Carlo approach to 12% after applying the Lorentz correction, to 5.3% when estimating partialities by EVAL and finally to 4.7% after post-refinement. The merging R-int factor of the still data improves from 105 to 56% but remains high. This suggests that the accuracy of the model parameters could be further improved. However, with a multiplicity of around 40 and an R-int of similar to 50% the merged still data approximate the quality of the rotation data. The presented integration method suitably accounts for the partiality of the observed intensities in still diffraction data, which is a critical step to improve data quality in serial crystallography.
机译：连续结晶学产生“仍然”衍射数据集是由单身从大量获得的衍射图像在x射线晶体面向任意的光束。占预期的观察分数的衍射强度,迄今为止是有问题的。导出为造型的偏好利用射线追踪diffraction-integration方法EVAL。基于晶体mosaicity光束发散度,波长色散,晶体大小和干扰功能,占微晶大小。反射的分布干涉函数加权射线收益率“仍然”洛仑兹因子。与传统的旋转收集的数据集从单个溶菌酶晶体。仍然提出了积分法提高了数据质量明显。数据与旋转数据减少使用蒙特卡罗方法从26%到12%应用洛伦兹校正后,至5.3%当通过EVAL最后估计偏好post-refinement后4.7%。因素仍然数据的改善从105年的56%但仍然很高。模型的参数可以进一步改善。40和R-int类似的合并后的50%还是数据近似的质量旋转数据。适当的偏爱观察到在仍然衍射强度数据,这是一个关键的步骤来提高数据质量在连续结晶学。

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