TakeTwo: an indexing algorithm suited to still images with known crystal parameters

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• 作者：Helen Mary Ginn ; Philip Roedig ; Anling Kuo ; Gwyndaf Evans ; Nicholas K. Sauter ; Oliver Ernst ; Alke Meents ; Henrike Mueller-Werkmeister ; R. J. Dwayne Miller and David Ian Stuart
• 关键词：TakeTwo ; data processing ; serial crystallography ; XFELs ; X-ray free-electron lasers
• 刊名：Acta Crystallographica Section D
• 出版年：2016
• 出版时间：August 2016
• 年：2016
• 卷：72
• 期：8
• 页码：956-965
• 全文大小：1585K
• ISSN：1399-0047

文摘

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.