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SPIND: a reference-based auto-indexing algorithm for sparse serial crystallography data

机译:SPIND:稀疏串行晶体学数据的基于参考的自动索引算法

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摘要

SPIND (sparse-pattern indexing) is an auto-indexing algorithm for sparse snapshot diffraction patterns (‘stills’) that requires the positions of only five Bragg peaks in a single pattern, when provided with unit-cell parameters. The capability of SPIND is demonstrated for the orientation determination of sparse diffraction patterns using simulated data from microcrystals of a small inorganic molecule containing three iodines, 5-amino-2,4,6-triiodoisophthalic acid monohydrate (I3C) [Beck & Sheldrick (2008), Acta Cryst. E>64, o1286], which is challenging for commonly used indexing algorithms. SPIND, integrated with CrystFEL [White et al. (2012), J. Appl. Cryst. >45, 335–341], is then shown to improve the indexing rate and quality of merged serial femtosecond crystallography data from two membrane proteins, the human δ-opioid receptor in complex with a bi-functional peptide ligand DIPP-NH2 and the NTQ chloride-pumping rhodopsin (CIR). The study demonstrates the suitability of SPIND for indexing sparse inorganic crystal data with smaller unit cells, and for improving the quality of serial femtosecond protein crystallography data, significantly reducing the amount of sample and beam time required by making better use of limited data sets. SPIND is written in Python and is publicly available under the GNU General Public License from .
机译:SPIND(稀疏模式索引)是一种自动索引算法,适用于稀疏快照衍射图样(“静止图像”),当提供了晶胞参数时,该模式仅需要单个模式中五个布拉格峰的位置。 SPIND的能力通过使用包含三个碘,5-氨基-2,4,6-三碘间苯二甲酸一水合物(I3C)的无机小分子的微晶模拟数据证明了稀疏衍射图样的取向确定[Beck&Sheldrick(2008 ),Acta Cryst。 E > 64 ,[o1286]),这对于常用的索引算法而言具有挑战性。 SPIND,与CrystFEL集成[White等。 (2012),J.Appl。水晶然后,> 45 ,335–341]可以提高两种膜蛋白(人δ阿片受体与双功能肽配体复合)中合并的系列飞秒晶体学数据的索引率和质量DIPP-NH2和NTQ氯化物视紫红质(CIR)。这项研究表明,SPIND适用于用较小的晶胞索引稀疏的无机晶体数据,以及提高连续飞秒蛋白质晶体学数据的质量,并通过更好地利用有限的数据集来显着减少所需的样品量和束流时间。 SPIND是用Python编写的,可以根据的GNU通用公共许可证从公众获得。

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