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2018 | OriginalPaper | Buchkapitel

7. Climbing the Data Mountain: Processing of SFX Data

verfasst von : Chun Hong Yoon, Thomas A. White

Erschienen in: X-ray Free Electron Lasers

Verlag: Springer International Publishing

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Abstract

Serial femtosecond crystallography experiments produce mountains of data that require FEL facilities to provide many petabytes of storage space and large compute clusters for timely processing of user data. The route to reach the summit of the data mountain requires peak finding, indexing, integration, refinement, and phasing. Those who reach the summit get a crystal clear view of the “radiation damage-free” structure of a protein that is most consistent with the observed measurements. Data processing plays a critical role in the ability to measure accurate structure factor intensities from individual diffraction snapshots and combine them in three-dimensional space. Current developments in SFX aim to take into account the huge complexity of SFX experiments, modeling variations in the beam and crystals, uncertainties in geometry, partiality, mosaicity, and figures of merit that are unique to SFX.

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Literatur
1.
Zurück zum Zitat Allahgholi, A., Becker, J., Bianco, L., Delfs, A., Dinapoli, R., Goettlicher, P., et al. (2015). AGIPD, a high dynamic range fast detector for the European XFEL. Journal of Instrumentation, 10, C01023.CrossRef Allahgholi, A., Becker, J., Bianco, L., Delfs, A., Dinapoli, R., Goettlicher, P., et al. (2015). AGIPD, a high dynamic range fast detector for the European XFEL. Journal of Instrumentation, 10, C01023.CrossRef
2.
Zurück zum Zitat Bajt, S., Chapman, H. N., Spiller, E. A., Alameda, J. B., Woods, B. W., Frank, M., et al. (2008). Camera for coherent diffractive imaging and holography with a soft-x-ray free-electron laser. Applied Optics, 47, 1673–1683.CrossRef Bajt, S., Chapman, H. N., Spiller, E. A., Alameda, J. B., Woods, B. W., Frank, M., et al. (2008). Camera for coherent diffractive imaging and holography with a soft-x-ray free-electron laser. Applied Optics, 47, 1673–1683.CrossRef
3.
Zurück zum Zitat Barends, T. R. M., Foucar, L., Ardevol, A., Nass, K., Aquila, A., Botha, S., et al. (2015). Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 445–450.CrossRef Barends, T. R. M., Foucar, L., Ardevol, A., Nass, K., Aquila, A., Botha, S., et al. (2015). Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation. Science, 350, 445–450.CrossRef
4.
Zurück zum Zitat Barends, T. R. M., Foucar. L., Botha, S., Doak, R. B., Shoeman, R. L., Nass, K., (2014). De novo protein crystal structure determination from X-ray free-electron laser data. Nature, 505, 244–247.CrossRef Barends, T. R. M., Foucar. L., Botha, S., Doak, R. B., Shoeman, R. L., Nass, K., (2014). De novo protein crystal structure determination from X-ray free-electron laser data. Nature, 505, 244–247.CrossRef
5.
Zurück zum Zitat Barends, T. R. M., Foucar, L., Shoeman, R. L., Bari, S., Epp, S. W., Hartmann, R., et al. (2013). Anomalous signal from S atoms in protein crystallographic data from an X-ray free-electron laser. Acta Crystallographica D, 69, 838–842.CrossRef Barends, T. R. M., Foucar, L., Shoeman, R. L., Bari, S., Epp, S. W., Hartmann, R., et al. (2013). Anomalous signal from S atoms in protein crystallographic data from an X-ray free-electron laser. Acta Crystallographica D, 69, 838–842.CrossRef
7.
Zurück zum Zitat Barty, A., Kirian, R. A., Maia, F. R. N. C., Hantke, M., Yoon, C. H., White, T. A., et al. (2014). Cheetah: Software for high-throughput reduction and analysis of serial femtosecond X-ray diffraction data. Journal of Applied Crystallography, 47(3), 1118–1131.CrossRef Barty, A., Kirian, R. A., Maia, F. R. N. C., Hantke, M., Yoon, C. H., White, T. A., et al. (2014). Cheetah: Software for high-throughput reduction and analysis of serial femtosecond X-ray diffraction data. Journal of Applied Crystallography, 47(3), 1118–1131.CrossRef
8.
Zurück zum Zitat Batyuk, A., Galli, L., Ishchenko, A., Han, G. W., Gati, C., Popov, P. A., et al. (2016). Native phasing of x-ray free-electron laser data for a G protein-coupled receptor. Science Advances, 2, e1600292.CrossRef Batyuk, A., Galli, L., Ishchenko, A., Han, G. W., Gati, C., Popov, P. A., et al. (2016). Native phasing of x-ray free-electron laser data for a G protein-coupled receptor. Science Advances, 2, e1600292.CrossRef
9.
Zurück zum Zitat Beyerlein, K., White, T. A., Yefanov, O., Gati, C., Kazantsev, I. G., Fog-Gade, N., et al. (2017). FELIX: An algorithm for indexing multiple crystallites in X-ray free-electron laser snapshot diffraction images. Journal of Applied Crystallography, 50, 1075–1083.CrossRef Beyerlein, K., White, T. A., Yefanov, O., Gati, C., Kazantsev, I. G., Fog-Gade, N., et al. (2017). FELIX: An algorithm for indexing multiple crystallites in X-ray free-electron laser snapshot diffraction images. Journal of Applied Crystallography, 50, 1075–1083.CrossRef
12.
Zurück zum Zitat Brehm, W., & Diederichs, K. (2014). Breaking the indexing ambiguity in serial crystallography. Acta Crystallographica Section D, 70, 101–109.CrossRef Brehm, W., & Diederichs, K. (2014). Breaking the indexing ambiguity in serial crystallography. Acta Crystallographica Section D, 70, 101–109.CrossRef
13.
Zurück zum Zitat Carini, G. A., Boutet, S., Chollet, M., Dragone, A., Haller, G., Hart, P. A., et al. (2014). Experience with the CSPAD during dedicated detector runs at LCLS. Journal of Physics Conference Series, 493, 012011.CrossRef Carini, G. A., Boutet, S., Chollet, M., Dragone, A., Haller, G., Hart, P. A., et al. (2014). Experience with the CSPAD during dedicated detector runs at LCLS. Journal of Physics Conference Series, 493, 012011.CrossRef
16.
Zurück zum Zitat Chapman, H. N., Fromme, P., Barty, A., White, T. A., Kirian, R. A., Aquila, A., et al. (2011). Femtosecond x-ray protein nanocrystallography. Nature, 470, 73–77.CrossRef Chapman, H. N., Fromme, P., Barty, A., White, T. A., Kirian, R. A., Aquila, A., et al. (2011). Femtosecond x-ray protein nanocrystallography. Nature, 470, 73–77.CrossRef
17.
Zurück zum Zitat Conrad, C. E., Basu, S., James, D., Wang, D., Schaffer, A., Roy-Chowdhury, S., et al. (2015). A novel inert crystal delivery medium for serial femtosecond crystallography. IUCrJ, 2, 421–430.CrossRef Conrad, C. E., Basu, S., James, D., Wang, D., Schaffer, A., Roy-Chowdhury, S., et al. (2015). A novel inert crystal delivery medium for serial femtosecond crystallography. IUCrJ, 2, 421–430.CrossRef
18.
Zurück zum Zitat Damiani, D., Dubrovin, M., Gaponenko, I., Kroeger, W., Lane, T. J., Mitra, A., et al. (2016). Linac Coherent Light Source data analysis using psana. Journal of Applied Crystallography, 49, 672–679.CrossRef Damiani, D., Dubrovin, M., Gaponenko, I., Kroeger, W., Lane, T. J., Mitra, A., et al. (2016). Linac Coherent Light Source data analysis using psana. Journal of Applied Crystallography, 49, 672–679.CrossRef
19.
Zurück zum Zitat Dauter, Z. (2006). Estimation of anomalous signal in diffraction data. Acta Crystallographica Section D, 62, 867–876.CrossRef Dauter, Z. (2006). Estimation of anomalous signal in diffraction data. Acta Crystallographica Section D, 62, 867–876.CrossRef
20.
Zurück zum Zitat Duisenberg, A. J. M. (1992). Indexing in single-crystal diffractometry with an obstinate list of reflections. Journal of Applied Crystallography, 25, 92–96.CrossRef Duisenberg, A. J. M. (1992). Indexing in single-crystal diffractometry with an obstinate list of reflections. Journal of Applied Crystallography, 25, 92–96.CrossRef
21.
Zurück zum Zitat Foucar, L. (2016). CFEL-ASG Software Suite (CASS): usage for free-electron laser experiments with biological focus. Journal of Applied Crystallography, 49(4), 1336–1346.CrossRef Foucar, L. (2016). CFEL-ASG Software Suite (CASS): usage for free-electron laser experiments with biological focus. Journal of Applied Crystallography, 49(4), 1336–1346.CrossRef
22.
Zurück zum Zitat Galli, L., Son, S. K., Barends, T. R. M., White, T. A., Barty, A., Botha, S., et al. (2015). Towards phasing using high X-ray intensity. IUCrJ, 2, 627–634.CrossRef Galli, L., Son, S. K., Barends, T. R. M., White, T. A., Barty, A., Botha, S., et al. (2015). Towards phasing using high X-ray intensity. IUCrJ, 2, 627–634.CrossRef
23.
Zurück zum Zitat Galli, L., Son, S. K., Klinge, M., Bajt, S., Barty, A., Bean, R., et al. (2015). Electronic damage in S atoms in a native protein crystal induced by an intense X-ray free-electron laser pulse. Structural Dynamics, 2, 041703.CrossRef Galli, L., Son, S. K., Klinge, M., Bajt, S., Barty, A., Bean, R., et al. (2015). Electronic damage in S atoms in a native protein crystal induced by an intense X-ray free-electron laser pulse. Structural Dynamics, 2, 041703.CrossRef
24.
Zurück zum Zitat Gildea, R. J., Waterman, D. G., Parkhurst, J. M., Axford, D., Sutton, G., Stuart, D. I., et al. (2014). New methods for indexing multi-lattice diffraction data. Acta Crystallographica Section D, 70, 2652–2666.CrossRef Gildea, R. J., Waterman, D. G., Parkhurst, J. M., Axford, D., Sutton, G., Stuart, D. I., et al. (2014). New methods for indexing multi-lattice diffraction data. Acta Crystallographica Section D, 70, 2652–2666.CrossRef
25.
Zurück zum Zitat Ginn, H. M., Brewster, A. S., Hattne, J., Evans, G., Wagner, A., Grimes, J. M., et al. (2015). A revised partiality model and post-refinement algorithm for X-ray free-electron laser data. Acta Crystallographica Section D, 71, 1400–1410.CrossRef Ginn, H. M., Brewster, A. S., Hattne, J., Evans, G., Wagner, A., Grimes, J. M., et al. (2015). A revised partiality model and post-refinement algorithm for X-ray free-electron laser data. Acta Crystallographica Section D, 71, 1400–1410.CrossRef
26.
Zurück zum Zitat Ginn, H. M., Evans, G., Sauter, N. K., & Stuart, D. I. (2016). On the release of cppxfel for processing X-ray free-electron laser images. Journal of Applied Crystallography, 49, 1065–1072.CrossRef Ginn, H. M., Evans, G., Sauter, N. K., & Stuart, D. I. (2016). On the release of cppxfel for processing X-ray free-electron laser images. Journal of Applied Crystallography, 49, 1065–1072.CrossRef
27.
Zurück zum Zitat Ginn, H. M., Messerschmidt, M., Ji, X., Zhang, H., Axford, D., Gildea, R. J., (2015) Structure of CPV17 polyhedrin determined by the improved analysis of serial femtosecond crystallographic data. Nature Communications 6, 6435.CrossRef Ginn, H. M., Messerschmidt, M., Ji, X., Zhang, H., Axford, D., Gildea, R. J., (2015) Structure of CPV17 polyhedrin determined by the improved analysis of serial femtosecond crystallographic data. Nature Communications 6, 6435.CrossRef
28.
Zurück zum Zitat Ginn, H. M., Roedig, P., Kuo, A., Evans, G., Sauter, N. K., Ernst, O., et al. (2016). TakeTwo: An indexing algorithm suited to still images with known crystal parameters. Acta Crystallographica Section D, 72, 956–965.CrossRef Ginn, H. M., Roedig, P., Kuo, A., Evans, G., Sauter, N. K., Ernst, O., et al. (2016). TakeTwo: An indexing algorithm suited to still images with known crystal parameters. Acta Crystallographica Section D, 72, 956–965.CrossRef
29.
Zurück zum Zitat Hattne, J., Echols, N., Tran, R., Kern, J., Gildea, R. J., Brewster, A. S., et al. (2014). Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers. Nature Methods, 11, 545–548.CrossRef Hattne, J., Echols, N., Tran, R., Kern, J., Gildea, R. J., Brewster, A. S., et al. (2014). Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers. Nature Methods, 11, 545–548.CrossRef
30.
Zurück zum Zitat Heisen, B. C., Boukhelef, D., Esenov, S., Hauf, S., Kozlova, I., Maia, L., et al. (2013). Karabo: An integrated software framework combining control, data management, and scientific computing tasks. In Proceedings of ICALEPCS, San Francisco. Heisen, B. C., Boukhelef, D., Esenov, S., Hauf, S., Kozlova, I., Maia, L., et al. (2013). Karabo: An integrated software framework combining control, data management, and scientific computing tasks. In Proceedings of ICALEPCS, San Francisco.
32.
Zurück zum Zitat Hunter, M. S., Yoon, C. H., DeMirci, H., Sierra, R. G., Dao, E. H., Ahmadi, R., et al. (2016). Selenium single-wavelength anomalous diffraction de novo phasing using an X-ray-free electron laser. Nature Communications, 7, 13388.CrossRef Hunter, M. S., Yoon, C. H., DeMirci, H., Sierra, R. G., Dao, E. H., Ahmadi, R., et al. (2016). Selenium single-wavelength anomalous diffraction de novo phasing using an X-ray-free electron laser. Nature Communications, 7, 13388.CrossRef
33.
Zurück zum Zitat Hutchison, C. D. M., Cordon-Preciado, V., Morgan, R. M. L., Nakane, T., Ferreira, J., Dorlhiac, G., et al. (2017). X-ray free electron laser determination of crystal structures of dark and light states of a reversibly photoswitching fluorescent protein at room temperature. International Journal of Molecular Sciences, 18 (1918). https://doi.org/10.3390/ijms18091918 CrossRef Hutchison, C. D. M., Cordon-Preciado, V., Morgan, R. M. L., Nakane, T., Ferreira, J., Dorlhiac, G., et al. (2017). X-ray free electron laser determination of crystal structures of dark and light states of a reversibly photoswitching fluorescent protein at room temperature. International Journal of Molecular Sciences, 18 (1918). https://​doi.​org/​10.​3390/​ijms18091918 CrossRef
34.
Zurück zum Zitat Kabsch, W. (1988). Evaluation of single-crystal x-ray diffraction data from a position-sensitive detector. Journal of Applied Crystallography, 21, 916–924.CrossRef Kabsch, W. (1988). Evaluation of single-crystal x-ray diffraction data from a position-sensitive detector. Journal of Applied Crystallography, 21, 916–924.CrossRef
35.
Zurück zum Zitat Kabsch, W. (2014). Processing of X-ray snapshots from crystals in random orientations. Acta Crystallographica Section D, 70, 2204–2216.CrossRef Kabsch, W. (2014). Processing of X-ray snapshots from crystals in random orientations. Acta Crystallographica Section D, 70, 2204–2216.CrossRef
36.
Zurück zum Zitat Karplus, P. A., & Diederichs, K. (2012). Linking crystallographic model and data quality. Science, 336, 1030–1033.CrossRef Karplus, P. A., & Diederichs, K. (2012). Linking crystallographic model and data quality. Science, 336, 1030–1033.CrossRef
37.
Zurück zum Zitat Kirian, R. A., Wang, X., Weierstall, U., Schmidt, K. E., Spence, J. C. H., et al. (2010). Femtosecond x-ray protein nanocrystallography — data analysis methods. Optics Express, 18, 5713–5723.CrossRef Kirian, R. A., Wang, X., Weierstall, U., Schmidt, K. E., Spence, J. C. H., et al. (2010). Femtosecond x-ray protein nanocrystallography — data analysis methods. Optics Express, 18, 5713–5723.CrossRef
40.
Zurück zum Zitat Kroon-Batenburg, L. M. J., Schreurs, A. M. M., Ravelli, R. B. G., & Gros, P. (2015). Accounting for partiality in serial crystallography using ray-tracing principles. Acta Crystallographica Section D, 71, 1799–1811.CrossRef Kroon-Batenburg, L. M. J., Schreurs, A. M. M., Ravelli, R. B. G., & Gros, P. (2015). Accounting for partiality in serial crystallography using ray-tracing principles. Acta Crystallographica Section D, 71, 1799–1811.CrossRef
41.
Zurück zum Zitat Lyubimov, A. Y., Uervirojnangkoorn, M., Zeldin, O. B., Brewster, A. S., Murray, T. D., Sauter, N. K., et al. (2016). IOTA: Integration optimization, triage and analysis tool for the processing of XFEL diffraction images. Journal of Applied Crystallography, 49, 1057–1064.CrossRef Lyubimov, A. Y., Uervirojnangkoorn, M., Zeldin, O. B., Brewster, A. S., Murray, T. D., Sauter, N. K., et al. (2016). IOTA: Integration optimization, triage and analysis tool for the processing of XFEL diffraction images. Journal of Applied Crystallography, 49, 1057–1064.CrossRef
44.
Zurück zum Zitat Mariani, V., Morgan, A., Yoon, C. H., Lane, T. J., White, T. A., O’Grady, C. P., et al. (2016) OnDA: Online data analysis and feedback for serial X-ray imaging. Journal of Applied Crystallography, 49(3), 1073–1080.CrossRef Mariani, V., Morgan, A., Yoon, C. H., Lane, T. J., White, T. A., O’Grady, C. P., et al. (2016) OnDA: Online data analysis and feedback for serial X-ray imaging. Journal of Applied Crystallography, 49(3), 1073–1080.CrossRef
45.
Zurück zum Zitat Mozzanica, A., Bergamaschi, A., Cartier, S., Dinapoli, R., Greiffenberg, D., Johnson, I., et al. (2014) Prototype characterization of the JUNGFRAU pixel detector for SwissFEL. Journal of Instrumentation, 9, C05010.CrossRef Mozzanica, A., Bergamaschi, A., Cartier, S., Dinapoli, R., Greiffenberg, D., Johnson, I., et al. (2014) Prototype characterization of the JUNGFRAU pixel detector for SwissFEL. Journal of Instrumentation, 9, C05010.CrossRef
46.
Zurück zum Zitat Nakane, T., Joti, Y., Tono, K., Yabashi, M., Nango, E., Iwata, S., et al. (2016). Data processing pipeline for serial femtosecond crystallography at SACLA. Journal of Applied Crystallography, 49, 1035–1041.CrossRef Nakane, T., Joti, Y., Tono, K., Yabashi, M., Nango, E., Iwata, S., et al. (2016). Data processing pipeline for serial femtosecond crystallography at SACLA. Journal of Applied Crystallography, 49, 1035–1041.CrossRef
47.
Zurück zum Zitat Nakane, T., Song, C., Suzuki, M., Nango, E., Kobayashi, J., Masuda, T., et al. (2015). Native sulfur/chlorine SAD phasing for serial femtosecond crystallography. Acta Crystallographica Section D, 71, 2519–2525.CrossRef Nakane, T., Song, C., Suzuki, M., Nango, E., Kobayashi, J., Masuda, T., et al. (2015). Native sulfur/chlorine SAD phasing for serial femtosecond crystallography. Acta Crystallographica Section D, 71, 2519–2525.CrossRef
48.
Zurück zum Zitat Nass, K., Meinhart, A., Barends, T. R. M., Fourcar, L., Gorel, A., Aquila, A., et al. (2016). Protein structure determination by single-wavelength anomalous diffraction phasing of X-ray free-electron laser data. IUCrJ, 3, 180–191.CrossRef Nass, K., Meinhart, A., Barends, T. R. M., Fourcar, L., Gorel, A., Aquila, A., et al. (2016). Protein structure determination by single-wavelength anomalous diffraction phasing of X-ray free-electron laser data. IUCrJ, 3, 180–191.CrossRef
49.
Zurück zum Zitat Pande, K., Hutchison, C. D. M., Groenhof, G., Aquila, A., Robinson, J. S., Tenboer, J., et al. (2016). Femtosecond structural dynamics drives the trans/cis isomerization in photoactive yellow protein. Science, 352, 725–729.CrossRef Pande, K., Hutchison, C. D. M., Groenhof, G., Aquila, A., Robinson, J. S., Tenboer, J., et al. (2016). Femtosecond structural dynamics drives the trans/cis isomerization in photoactive yellow protein. Science, 352, 725–729.CrossRef
52.
Zurück zum Zitat Rossmann, M. G. (1979). Processing oscillation diffraction data for very large unit cells with an automatic convolution technique and profile fitting. Journal of Applied Crystallography, 12, 225–238.CrossRef Rossmann, M. G. (1979). Processing oscillation diffraction data for very large unit cells with an automatic convolution technique and profile fitting. Journal of Applied Crystallography, 12, 225–238.CrossRef
53.
Zurück zum Zitat Rossmann, M. G., Leslie, A. G. W., Abdel-Meguid, S. S., & Tsukihara, T. (1979). Processing and post-refinement of oscillation camera data. Journal of Applied Crystallography, 12, 570–581.CrossRef Rossmann, M. G., Leslie, A. G. W., Abdel-Meguid, S. S., & Tsukihara, T. (1979). Processing and post-refinement of oscillation camera data. Journal of Applied Crystallography, 12, 570–581.CrossRef
54.
Zurück zum Zitat Sauter, N. K. (2015). XFEL diffraction: Developing processing methods to optimize data quality. Journal of Synchrotron Radiation, 22, 239–248.CrossRef Sauter, N. K. (2015). XFEL diffraction: Developing processing methods to optimize data quality. Journal of Synchrotron Radiation, 22, 239–248.CrossRef
55.
Zurück zum Zitat Sauter, N. K., Hattne, J., Brewster, A. S., Echols, N., Zwart, P. H., & Adams, P. D. (2014). Improved crystal orientation and physical properties from single-shot XFEL stills. Acta Crystallographica Section D, 70, 3299–3309.CrossRef Sauter, N. K., Hattne, J., Brewster, A. S., Echols, N., Zwart, P. H., & Adams, P. D. (2014). Improved crystal orientation and physical properties from single-shot XFEL stills. Acta Crystallographica Section D, 70, 3299–3309.CrossRef
56.
Zurück zum Zitat Schreurs, A. M. M., Xian, X., & Kroon-Batenburg, L. M. J. (2010). EVAL15: A diffraction data integration method based on ab initio predicted profiles. Journal of Applied Crystallography, 43, 70–82.CrossRef Schreurs, A. M. M., Xian, X., & Kroon-Batenburg, L. M. J. (2010). EVAL15: A diffraction data integration method based on ab initio predicted profiles. Journal of Applied Crystallography, 43, 70–82.CrossRef
58.
Zurück zum Zitat Uervirojnangkoorn, M., Zeldin, O. B., Lyubimov, A. Y., Hattne, J., Brewster, A. S., Sauter, N. K., et al. (2015). Enabling X-ray free electron laser crystallography for challenging biological systems from a limited number of crystals. eLife, 4, e05421.CrossRef Uervirojnangkoorn, M., Zeldin, O. B., Lyubimov, A. Y., Hattne, J., Brewster, A. S., Sauter, N. K., et al. (2015). Enabling X-ray free electron laser crystallography for challenging biological systems from a limited number of crystals. eLife, 4, e05421.CrossRef
59.
Zurück zum Zitat White, T. A. (2014). Post-refinement method for snapshot serial crystallography. Philosophical Transactions of the Royal Society B 369, 20130330.CrossRef White, T. A. (2014). Post-refinement method for snapshot serial crystallography. Philosophical Transactions of the Royal Society B 369, 20130330.CrossRef
60.
Zurück zum Zitat White, T. A., Barty, A., Stellato, F., Holton, J. M., Kirian, R. A., Zatsepin, N. A., et al. (2013). Crystallographic data processing for free-electron laser sources. Acta Crystallographica D, 69, 1231–1240.CrossRef White, T. A., Barty, A., Stellato, F., Holton, J. M., Kirian, R. A., Zatsepin, N. A., et al. (2013). Crystallographic data processing for free-electron laser sources. Acta Crystallographica D, 69, 1231–1240.CrossRef
61.
Zurück zum Zitat White, T. A., Mariani, V., Brehm, W., Yefanov, O., Barty, A., Beyerlein, K. R., et al. (2016). Recent developments in CrystFEL. Journal of Applied Crystallography, 49, 680–689.CrossRef White, T. A., Mariani, V., Brehm, W., Yefanov, O., Barty, A., Beyerlein, K. R., et al. (2016). Recent developments in CrystFEL. Journal of Applied Crystallography, 49, 680–689.CrossRef
62.
Zurück zum Zitat Yamashita, K., Kuwabara, N., Nakane, T., Murai, T., Mizohata, E., Sugahara, M., et al. (2017). Experimental phase determination with selenome-thionine or mercury-derivatization in serial femtosecond crystallography. IUCrJ, 4, 639–647.CrossRef Yamashita, K., Kuwabara, N., Nakane, T., Murai, T., Mizohata, E., Sugahara, M., et al. (2017). Experimental phase determination with selenome-thionine or mercury-derivatization in serial femtosecond crystallography. IUCrJ, 4, 639–647.CrossRef
63.
Zurück zum Zitat Yamashita, K., Pan, D., Okuda, T., Sugahara, M., Kodan, A., Yamaguchi, T., et al. (2015). An isomorphous replacement method for efficient de novo phasing for serial femtosecond crystallography. Scientific Reports, 5, 14017.CrossRef Yamashita, K., Pan, D., Okuda, T., Sugahara, M., Kodan, A., Yamaguchi, T., et al. (2015). An isomorphous replacement method for efficient de novo phasing for serial femtosecond crystallography. Scientific Reports, 5, 14017.CrossRef
64.
Zurück zum Zitat Yefanov, O., Mariani, V., Gati, C., White, T. A., Chapman, H. N., Barty, A. (2015). Accurate determination of segmented X-ray detector geometry. Optics Express, 23, 28459.CrossRef Yefanov, O., Mariani, V., Gati, C., White, T. A., Chapman, H. N., Barty, A. (2015). Accurate determination of segmented X-ray detector geometry. Optics Express, 23, 28459.CrossRef
66.
Zurück zum Zitat Zeldin, O. B., Brewster, A. S., Hattne, J., Uervirojnangkoorn, M., Lyubimov, A. Y., Zhou, Q., et al. (2015). Data exploration toolkit for serial diffraction experiments. Acta Crystallographica Section D, 71, 352–356.CrossRef Zeldin, O. B., Brewster, A. S., Hattne, J., Uervirojnangkoorn, M., Lyubimov, A. Y., Zhou, Q., et al. (2015). Data exploration toolkit for serial diffraction experiments. Acta Crystallographica Section D, 71, 352–356.CrossRef
67.
Zurück zum Zitat Zhu, D., Feng, Y., Stoupin, S., Terentyev, S. A., Lemke, H. T., Fritz, D. M., et al. (2014). Performance of a beam-multiplexing diamond crystal monochromator at the Linac Coherent Light Source. Review of Scientific Instruments 85(6), 063106.CrossRef Zhu, D., Feng, Y., Stoupin, S., Terentyev, S. A., Lemke, H. T., Fritz, D. M., et al. (2014). Performance of a beam-multiplexing diamond crystal monochromator at the Linac Coherent Light Source. Review of Scientific Instruments 85(6), 063106.CrossRef
Metadaten
Titel
Climbing the Data Mountain: Processing of SFX Data
verfasst von
Chun Hong Yoon
Thomas A. White
Copyright-Jahr
2018
DOI
https://doi.org/10.1007/978-3-030-00551-1_7

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