关键词: 3D reconstruction X-ray free-electron lasers XFELs molecular orientation determination phase problem protein structures single particles single-particle imaging

来  源:   DOI:10.1107/S2052252524004858   PDF(Pubmed)

Abstract:
Ultra-intense, ultra-fast X-ray free-electron lasers (XFELs) enable the imaging of single protein molecules under ambient temperature and pressure. A crucial aspect of structure reconstruction involves determining the relative orientations of each diffraction pattern and recovering the missing phase information. In this paper, we introduce a predicted model-aided algorithm for orientation determination and phase retrieval, which has been tested on various simulated datasets and has shown significant improvements in the success rate, accuracy and efficiency of XFEL data reconstruction.
摘要:
超强烈,超快X射线自由电子激光(XFELs)可以在环境温度和压力下对单个蛋白质分子进行成像。结构重建的关键方面涉及确定每个衍射图案的相对取向并恢复丢失的相位信息。在本文中,我们介绍了一种预测模型辅助算法,用于方向确定和相位检索,已在各种模拟数据集上进行了测试,并显示出成功率的显着提高,XFEL数据重建的准确性和效率。
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