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  • ISSN[Online] : 2643-9875  ||  ISSN[Print] : 2643-9840

Volume 07 Issue 06 June 2024

Using the Autoproc Toolkit for Data Processing and Analysis
Muhammad D. Hassan
Collage of Health and Medical Techniques, Northern Technical University, Kirkuk, Iraq
DOI : https://doi.org/10.47191/ijmra/v7-i06-26

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ABSTRACT:

A typical diffraction experiment yields several pictures and datasets from various crystals within ‎a brief timeframe. This poses a barrier for the efficient operation of advanced synchrotron ‎beamlines and the following data processing. Novice users, in particular, may have a sense of ‎being inundated by the tables, graphs, and numerical information that is provided to them via ‎different data-processing systems and software packages. Here, we outline many common ‎obstacles that users face while processing a collection of photos to generate a processed dataset. ‎Our main emphasis is on the challenges that often occur while transitioning from the earliest ‎phases of converting experimental data collecting into an interpreted electron density model. ‎Examining certain data properties during processing may frequently help solve or identify ‎challenges such as unforeseen crystal formations, issues with crystal manipulation, and ‎suboptimal selection of data-collection techniques. Ultimately, it is important to distinguish ‎between concerns that are beyond of one's immediate control after the experiment has concluded ‎and those that can be dealt with later.‎ Presenting auto PROC, an innovative software solution ‎that combines external processing packages with new tools and an automated workflow script. ‎This program is designed to help users effectively handle data that is impacted by the issues ‎outlined above. It specifically focuses on automating the processing of multi-sweep data sets ‎produced from multi-axis gonio metrics. It offers consumers both instruction and important ‎insights into the processing of data that is not done online.‎

KEYWORDS:

Various Crystals, PROC, Processing of Data, Collection Techniques

REFERENCES
1) Vonrhein, C., Tickle, I. J., Flensburg, C., Keller, P., Paciorek, W., Sharff, A., & Bricogne, G. (2018). .Advances in automated data analysis and processing within autoPROC, combined with improved ‎characterisation, mitigation and visualisation of the anisotropy of diffraction limits using ‎STARANISO. Acta Crystallogr. A, 74, A360-A360.‎‏

2) Monleón, D., Colson, K., Moseley, H. N., Anklin, C., Oswald, R., Szyperski, T., & Montelione, G. T. ..(2002). Rapid analysis of protein backbone resonance assignments using cryogenic probes, a ‎distributed Linux-based computing architecture, and an integrated set of spectral analysis tools. Journal ‎of structural and functional genomics, 2, 93-101.‎‏

3) Vonrhein, C., Flensburg, C., Keller, P., Fogh, R., Sharff, A., Tickle, I. J., & Bricogne, G. (2024). Advanced exploitation of unmerged reflection data during processing and refinement with autoPROC ‎and BUSTER. Acta Crystallographica Section D: Structural Biology, 80(3).‎‏

4) Vonrhein, C., & Bricogne, G. (2008). AutoPROC–a framework for automated data ‎processing. Foundations of Crystallography, 64(a1), 78-78.

5) Powell, H. R. (2017). X-ray data processing. Bioscience reports, 37(5), BSR20170227.‎‏

6) Baran, M. C., Moseley, H. N., Sahota, G., & Montelione, G. T. (2002). SPINS: standardized protein NMR ‎storage. A data dictionary and object-oriented relational database for archiving protein NMR ‎spectra. Journal of biomolecular NMR, 24, 113-121.‎

7) Kavi, K. M., Aborizka, M., & Kung, D. (2002, October). A framework for designing, modeling and ‎analyzing agent based software systems. In Fifth International Conference on Algorithms and ‎Architectures for Parallel Processing, 2002. Proceedings. (pp. 196-200). IEEE.‎‏

8) Huang, Y. J., Moseley, H. N., Baran, M. C., Arrowsmith, C., Powers, R., Tejero, R., ... & Montelione, G. T. ‎‎(2005). An integrated platform for automated analysis of protein NMR structures. In Methods in ‎enzymology (Vol. 394, pp. 111-141). Academic Press.‎

9) Winter, G. (2005). Application of Automation to Data Processing & Analysis. CCP4 Newsletter on Protein ‎Crystallography, (43).‎‏

10) Noske, G. D., Nakamura, A. M., Gawriljuk, V. O., Fernandes, R. S., Lima, G. M., Rosa, H. V. D., ... & ‎Godoy, A. S. D. (2021). A crystallographic snapshot of SARS-CoV-2 main protease maturation ‎process. Journal of Molecular Biology, 433(18), 167118.‎‏

11) Wollenhaupt, J., Metz, A., Barthel, T., Lima, G. M., Heine, A., Mueller, U., ... & Weiss, M. S. (2020). F2X-‎universal and F2X-entry: structurally diverse compound libraries for crystallographic fragment ‎screening. Structure, 28(6), 694-706.‎‏

12) Beroza, P., Crawford, J. J., Ganichkin, O., Gendelev, L., Harris, S. F., Klein, R., ... & Lemmen, C. (2022). ‎Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase ‎inhibitors. Nature Communications, 13(1), 6447.‎‏
Volume 07 Issue 06 June 2024

There is an Open Access article, distributed under the term of the Creative Commons Attribution – Non Commercial 4.0 International (CC BY-NC 4.0) (https://creativecommons.org/licenses/by-nc/4.0/), which permits remixing, adapting and building upon the work for non-commercial use, provided the original work is properly cited.


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