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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Modeling discrete heterogeneity in X-ray diffraction data by fitting multi-conformers
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Modeling discrete heterogeneity in X-ray diffraction data by fitting multi-conformers

机译：模拟离散异质性在x射线通过拟合multi-conformers衍射数据

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摘要

The native state of a protein is regarded to be an ensemble of conformers, which allows association with binding partners. While some of this structural heterogeneity is retained upon crystallization, reliably extracting heterogeneous features from diffraction data has remained a challenge. In this study, a new algorithm for the automatic modelling of discrete hetero-geneity is presented. At high resolution, the authors single multi-conformer model, with correlated structural features to represent heterogeneity, shows improved agreement with the diffraction data compared with a single-conformer model. The model appears to be representative of the set of structures present in the crystal. In contrast, below 2 ? resolution representing ambiguous electron density by correlated multi-conformers in a single model does not yield better agreement with the experimental data. Consistent with previous studies, this suggests that variability in multi-conformer models at lower resolution levels reflects uncertainty more than co-ordinated motion.
机译：蛋白质的天然态被认为是一个合奏的矫形器,它允许协会与约束力的合作伙伴。结构异质性被保留结晶,可靠地提取从衍射数据异构特性仍然是一个挑战。离散的自动建模算法hetero-geneity。作者单一multi-conformer模型,相关的结构特征来表示异构性,给出改进的协议而single-conformer衍射数据模型。的晶体结构中。相反,下面2 ?模棱两可的电子密度相关multi-conformers在单个模型并不屈服更好的协议与实验数据。与之前的研究相一致,这表明在multi-conformer模型变化低分辨率水平反映了更多的不确定性比协调运动。

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