Towards phasing using high X-ray intensity

Galli, Lorenzo; Son, Sang -Kil; Barends, Thomas R. M.; White, Thomas A.; Barty, Anton; Botha, Sabine; Boutet, Sébastien; Caleman, Carl; Doak, R. Bruce; Nanao, Max H.; Nass, Karol; Shoeman, Robert L.; Timneanu, Nicusor; Santra, Robin; Schlichting, Ilme; Chapman, Henry N.

doi:10.1107/S2052252515014049

Title: Towards phasing using high X-ray intensity

Journal Article · Wed Sep 30 00:00:00 EDT 2015 · IUCrJ

DOI:https://doi.org/10.1107/S2052252515014049· OSTI ID:1228035

Galli, Lorenzo ^[1]; Son, Sang -Kil ^[2]; Barends, Thomas R. M. ^[3]; White, Thomas A. ^[4]; Barty, Anton ^[4]; Botha, Sabine ^[5]; Boutet, Sébastien ^[6]; Caleman, Carl ^[7]; Doak, R. Bruce ^[5]; Nanao, Max H. ^[8]; Nass, Karol ^[5]; Shoeman, Robert L. ^[5]; Timneanu, Nicusor ^[9]; Santra, Robin ^[10]; Schlichting, Ilme ^[5]; Chapman, Henry N. ^[11]

Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Univ. of Hamburg, Hamburg (Germany)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); The Hamburg Centre for Ultrafast Imaging, Hamburg (Germany)
MPI for Medical Research, Heidelberg (Germany)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
Max Planck Inst. for Medical Research, Heidelberg (Germany)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Uppsala Univ., Uppsala (Sweden)
European Molecular Biology Lab. (EMBL), Grenoble (France)
Uppsala Univ., Uppsala (Sweden)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); The Hamburg Centre for Ultrafast Imaging, Hamburg (Germany); Univ. of Hamburg, Hamburg (Germany)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Univ. of Hamburg, Hamburg (Germany); The Hamburg Centre for Ultrafast Imaging, Hamburg (Germany)

X-ray free-electron lasers (XFELs) show great promise for macromolecular structure determination from sub-micrometre-sized crystals, using the emerging method of serial femtosecond crystallography. The extreme brightness of the XFEL radiation can multiply ionize most, if not all, atoms in a protein, causing their scattering factors to change during the pulse, with a preferential `bleaching' of heavy atoms. This paper investigates the effects of electronic damage on experimental data collected from a Gd derivative of lysozyme microcrystals at different X-ray intensities, and the degree of ionization of Gd atoms is quantified from phased difference Fourier maps. In conclusion, a pattern sorting scheme is proposed to maximize the ionization contrast and the way in which the local electronic damage can be used for a new experimental phasing method is discussed.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC03-76SF00515

OSTI ID:: 1228035

Journal Information:: IUCrJ, Vol. 2, Issue 6; ISSN 2052-2525

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 17 works

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Climbing the Data Mountain: Processing of SFX Data Yoon, Chun Hong; White, Thomas A. X-ray Free Electron Lasers https://doi.org/10.1007/978-3-030-00551-1_7	book	January 2018
Femtosecond response of polyatomic molecules to ultra-intense hard X-rays Rudenko, A.; Inhester, L.; Hanasaki, K. Nature, Vol. 546, Issue 7656 https://doi.org/10.1038/nature22373	journal	May 2017
Relativistic and resonant effects in the ionization of heavy atoms by ultra-intense hard X-rays Rudek, Benedikt; Toyota, Koudai; Foucar, Lutz Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-06745-6	journal	October 2018
An outlook on using serial femtosecond crystallography in drug discovery Mishin, Alexey; Gusach, Anastasiia; Luginina, Aleksandra Expert Opinion on Drug Discovery, Vol. 14, Issue 9 https://doi.org/10.1080/17460441.2019.1626822	journal	May 2019
Theoretical evidence for the sensitivity of charge-rearrangement-enhanced x-ray ionization to molecular size Hao, Yajiang; Inhester, Ludger; Son, Sang-Kil Physical Review A, Vol. 100, Issue 1 https://doi.org/10.1103/physreva.100.013402	journal	July 2019
Towards the theoretical limitations of X-ray nanocrystallography at high intensity: the validity of the effective-form-factor description Abdullah, Malik Muhammad; Son, Sang-Kil; Jurek, Zoltan IUCrJ, Vol. 5, Issue 6 https://doi.org/10.1107/s2052252518011442	journal	September 2018
Molecular-dynamics approach for studying the nonequilibrium behavior of x-ray-heated solid-density matter Abdullah, Malik Muhammad; Jurek, Zoltan; Son, Sang-Kil Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2017-09980	text	January 2017
Theoretical evidence for the sensitivity of charge-rearrangement-enhanced x-ray ionization to molecular size Hao, Yajiang; Inhester, Ludger; Son, Sang-Kil Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2019-02638	text	January 2019
Towards the theoretical limitations of X-ray nanocrystallography at high intensity: the validity of the effective-form-factor description Abdullah, Malik Muhammad; Son, Sang-Kil; Jurek, Zoltan Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2018-03578	text	January 2018
Climbing the Data Mountain: Processing of SFX Data Yoon, Chun Hong; White, Thomas A. Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2019-00970	text	January 2018
Relativistic and resonant effects in the ionization of heavy atoms by ultra-intense hard X-rays Rudek, Benedikt; Toyota, Koudai; Foucar, Lutz Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2018-03750	text	January 2018
A molecular-dynamics approach for studying the non-equilibrium behavior of x-ray-heated solid-density matter Abdullah, Malik Muhammad; Jurek, Zoltan; Son, Sang-Kil arXiv https://doi.org/10.48550/arxiv.1703.09110	text	January 2017
Theoretical evidence for the sensitivity of charge-rearrangement-enhanced x-ray ionization to molecular size Hao, Yajiang; Inhester, Ludger; Son, Sang-Kil arXiv https://doi.org/10.48550/arxiv.1906.02544	text	January 2019

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