SPIND-TC: an indexing method for two-color X-ray diffraction data.,Acta Crystallographica Section A: Foundations and Advances

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SPIND-TC: an indexing method for two-color X-ray diffraction data.
Acta Crystallographica Section A: Foundations and Advances ( IF 1.9 ) Pub Date : 2020-04-02 , DOI: 10.1107/s2053273320001916
Xuanxuan Li ₁ , Chufeng Li ₂ , Haiguang Liu ₃

Affiliation

Recent developments of two-color operation modes at X-ray free-electron laser facilities provide new research opportunities, such as X-ray pump/X-ray probe experiments and multiple-wavelength anomalous dispersion phasing methods. However, most existing indexing methods were developed for indexing diffraction data from monochromatic X-ray beams. Here, a new algorithm is presented for indexing two-color diffraction data, as an extension of the sparse-pattern indexing algorithm SPIND, which has been demonstrated to be capable of indexing diffraction patterns with as few as five peaks. The principle and implementation of the two-color indexing method, SPIND-TC, are reported in this paper. The algorithm was tested on both simulated and experimental data of protein crystals. The results show that the diffraction data can be accurately indexed in both cases. Source codes are publicly available at https://github.com/lixx11/SPIND-TC.

中文翻译：

SPIND-TC：一种双色 X 射线衍射数据的索引方法。

X射线自由电子激光设施双色操作模式的最新发展提供了新的研究机会，例如X射线泵浦/X射线探针实验和多波长反常色散定相方法。然而，大多数现有的索引方法是为索引单色 X 射线束的衍射数据而开发的。这里，提出了一种用于索引双色衍射数据的新算法，作为稀疏图案索引算法 SPIND 的扩展，该算法已被证明能够索引少至五个峰的衍射图案。本文报道了双色索引方法 SPIND-TC 的原理和实现。该算法在蛋白质晶体的模拟和实验数据上进行了测试。结果表明，两种情况下的衍射数据都能被准确索引。源代码可在 https://github.com/lixx11/SPIND-TC 上公开获取。

更新日期：2020-04-02

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