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arXiv 1407.8450physics.acc-ph
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欧洲XFEL目前设计的单蛋白质分子成像前景。- 第一部分-X射线源、光束光学和仪器模拟

Perspectives of Imaging of Single Protein Molecules with the Present Design of the European XFEL. - Part I - X-ray Source, Beamlime Optics and Instrument Simulations

Svitozar Serkez, Vitali Kocharyan, Evgeni Saldin, Igor Zagorodnov, Gianluca Geloni, Oleksandr Yefanov

摘要:

欧洲XFEL的单粒子、团簇和生物分子(SPB)仪器位于SASE 1波荡器后面,旨在支持约0.1微米至1微米大小的生物样本的成像和结构测定。该仪器的设计工作在光子能量从3 keV到16 keV。这种宽的操作范围是对聚焦光学器件提出挑战的原因。特别地,X射线源和样品之间约900 m的长传播距离导致光学器件处的大的横向光子束尺寸。光束发散度是光学系统的最重要参数,并且对于最低光子能量和最短脉冲持续时间(对应于最低电荷)是最大的。由于持续时间短于10 fs的标称X射线脉冲的大发散,人们遭受来自反射镜孔径的衍射,导致在4 keV左右的光子能量下的通量降低100倍,这对于单个生物分子的成像是理想的。SASE 1的额定输出功率约为50 GW。这与单生物分子成像所需的水平相差甚远,即使假设完美的光束线和聚焦效率。在这里,我们证明了加速器复合物和SASE 1波荡器的参数提供了一个机会,以最小的额外成本和时间优化单生物分子成像的SPB光束线。从加速器复合体开始处的电子注入器到产生衍射数据的从头到尾的模拟表明,在近原子分辨率下,在4 keV光子能量和100 nm焦点下,在4 fs脉冲中使用1 e13光子,可以实现每个香农像素约0.5个光子的无衍射衍射,对应于1 e23 ph/cm^2的注量。使用RNA Pol II分子作为案例研究来举例说明该结果。

英文摘要:

The Single Particles, Clusters and Biomolecules (SPB) instrument at the European XFEL is located behind the SASE1 undulator, and aims to support imaging and structure determination of biological specimen between about 0.1 micrometer and 1 micrometer size. The instrument is designed to work at photon energies from 3 keV up to 16 keV. This wide operation range is a cause for challenges to the focusing optics. In particular, a long propagation distance of about 900 m between x-ray source and sample leads to a large lateral photon beam size at the optics. The beam divergence is the most important parameter for the optical system, and is largest for the lowest photon energies and for the shortest pulse duration (corresponding to the lowest charge). Due to the large divergence of nominal X-ray pulses with duration shorter than 10 fs, one suffers diffraction from mirror aperture, leading to a 100-fold decrease in fluence at photon energies around 4 keV, which are ideal for imaging of single biomolecules. The nominal SASE1 output power is about 50 GW. This is very far from the level required for single biomolecule imaging, even assuming perfect beamline and focusing efficiency. Here we demonstrate that the parameters of the accelerator complex and of the SASE1 undulator offer an opportunity to optimize the SPB beamline for single biomolecule imaging with minimal additional costs and time. Start to end simulations from the electron injector at the beginning of the accelerator complex up to the generation of diffraction data indicate that one can achieve diffraction without diffraction with about 0.5 photons per Shannon pixel at near-atomic resolution with 1e13 photons in a 4 fs pulse at 4 keV photon energy and in a 100 nm focus, corresponding to a fluence of 1e23 ph/cm^2. This result is exemplified using the RNA Pol II molecule as a case study.

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