TakeTwo: an indexing algorithm suited to still images with known crystal parameters.
TakeTwo: an indexing algorithm suited to still images with known crystal parameters.
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DOI：
10.1107/s2059798316010706
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发表时间：
2016-08
期刊：
影响因子：
--
通讯作者：
Stuart DI
中科院分区：
文献类型：
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作者：
Ginn HM;Roedig P;Kuo A;Evans G;Sauter NK;Ernst OP;Meents A;Mueller-Werkmeister H;Miller RJ;Stuart DI
提出了一种新颖的索引方法，该方法非常适合静止图像衍射图案上的最小信息，并且可以实现每个图像超过一个格的索引率。目前用于串行飞秒晶体学的索引方法最初是为晶体在 X 射线束中旋转的实验而开发的，可提供重要的三维信息。另一方面，X 射线自由电子激光器和串行同步加速器晶体学实验的照片都是静态图像，其中可用的少量三维数据仅来自埃瓦尔德球的曲率。因此，传统的同步加速器晶体学方法不太适合静态图像数据处理。在这里，提出了一种新的索引方法，其目的是在给定已知的单位单元尺寸和空间群的情况下最大化静态图像的信息使用。显示了立方、六方和斜方空间群的功效，并且对于那些显示出一些衍射证据的那些，索引率范围从 90%（六方空间群）到 151%（立方空间群）。这里，索引率是指每幅图像索引的格子数量。
A novel indexing method is presented that is well suited to the minimal information on a still image diffraction pattern and can achieve indexing rates of over one lattice per image. The indexing methods currently used for serial femtosecond crystallography were originally developed for experiments in which crystals are rotated in the X-ray beam, providing significant three-dimensional information. On the other hand, shots from both X-ray free-electron lasers and serial synchrotron crystallography experiments are still images, in which the few three-dimensional data available arise only from the curvature of the Ewald sphere. Traditional synchrotron crystallography methods are thus less well suited to still image data processing. Here, a new indexing method is presented with the aim of maximizing information use from a still image given the known unit-cell dimensions and space group. Efficacy for cubic, hexagonal and orthorhombic space groups is shown, and for those showing some evidence of diffraction the indexing rate ranged from 90% (hexagonal space group) to 151% (cubic space group). Here, the indexing rate refers to the number of lattices indexed per image.