Femtosecond protein nanocrystallography-data analysis methods.
Femtosecond protein nanocrystallography-data analysis methods.
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DOI：
10.1364/oe.18.005713
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发表时间：
2010-03-15
期刊：
影响因子：
3.8
通讯作者：
Holton J
中科院分区：
文献类型：
--
作者：
Kirian RA;Wang X;Weierstall U;Schmidt KE;Spence JC;Hunter M;Fromme P;White T;Chapman HN;Holton J
可以使用来自自由电子X射线激光器的飞秒脉冲从单个亚微米蛋白质纳米晶体获得X射线衍射图案。许多“单次”图案每秒从随机取向的纳米晶体流中读出。短脉冲在重要的原子（或电子）运动开始之前终止，从而使辐射损伤最小化。光系统I纳米晶体的模拟图案被用来开发一种方法，用于从尺寸、形状和取向不同的纳米晶体的数万个快照图案中恢复结构因子。我们确定所需的结构因子测量和分辨率的精度所需的拍摄的数量，并调查我们的蒙特-卡罗集成方法的收敛性。
X-ray diffraction patterns may be obtained from individual submicron protein nanocrystals using a femtosecond pulse from a free-electron X-ray laser. Many “single-shot” patterns are read out every second from a stream of nanocrystals lying in random orientations. The short pulse terminates before significant atomic (or electronic) motion commences, minimizing radiation damage. Simulated patterns for Photosystem I nanocrystals are used to develop a method for recovering structure factors from tens of thousands of snapshot patterns from nanocrystals varying in size, shape and orientation. We determine the number of shots needed for a required accuracy in structure factor measurement and resolution, and investigate the convergence of our Monte-Carlo integration method.