Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature

Moreno-Chicano, Tadeo; Carey, Leiah M.; Axford, Danny; Beale, John H.; Doak, R. Bruce; Duyvesteyn, Helen M. E.; Ebrahim, Ali; Henning, Robert W.; Monteiro, Diana C. F.; Myles, Dean A.; Owada, Shigeki; Sherrell, Darren A.; Straw, Megan L.; Šrajer, Vukica; Sugimoto, Hiroshi; Tono, Kensuke; Tosha, Takehiko; Tews, Ivo; Trebbin, Martin; Strange, Richard W.; Weiss, Kevin L.; Worrall, Jonathan A. R.; Meilleur, Flora; Owen, Robin L.; Ghiladi, Reza A.; Hough, Michael A.

doi:10.1107/S2052252522006418

Title: Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature

Journal Article · Mon Jul 25 00:00:00 EDT 2022 · IUCrJ

DOI:https://doi.org/10.1107/S2052252522006418· OSTI ID:1877956

Moreno-Chicano, Tadeo; Carey, Leiah M.;

;

; Doak, R. Bruce; Duyvesteyn, Helen M. E.;

; Henning, Robert W.;

;

; Straw, Megan L.; Šrajer, Vukica;

;

Room-temperature macromolecular crystallography allows protein structures to be determined under close-to-physiological conditions, permits dynamic freedom in protein motions and enables time-resolved studies. In the case of metalloenzymes that are highly sensitive to radiation damage, such room-temperature experiments can present challenges, including increased rates of X-ray reduction of metal centres and site-specific radiation-damage artefacts, as well as in devising appropriate sample-delivery and data-collection methods. It can also be problematic to compare structures measured using different crystal sizes and light sources. In this study, structures of a multifunctional globin, dehaloperoxidase B (DHP-B), obtained using several methods of room-temperature crystallographic structure determination are described and compared. Here, data were measured from large single crystals and multiple microcrystals using neutrons, X-ray free-electron laser pulses, monochromatic synchrotron radiation and polychromatic (Laue) radiation light sources. These approaches span a range of 18 orders of magnitude in measurement time per diffraction pattern and four orders of magnitude in crystal volume. The first room-temperature neutron structures of DHP-B are also presented, allowing the explicit identification of the hydrogen positions. The neutron data proved to be complementary to the serial femtosecond crystallography data, with both methods providing structures free of the effects of X-ray radiation damage when compared with standard cryo-crystallography. Comparison of these room-temperature methods demonstrated the large differences in sample requirements, data-collection time and the potential for radiation damage between them. With regard to the structure and function of DHP-B, despite the results being partly limited by differences in the underlying structures, new information was gained on the protonation states of active-site residues which may guide future studies of DHP-B.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE; National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-06CH11357; CHE-1609446; CHE-2002954

OSTI ID:: 1877956

Alternate ID(s):: OSTI ID: 1997549

Journal Information:: IUCrJ, Journal Name: IUCrJ Vol. 9 Journal Issue: 5; ISSN 2052-2525

Publisher:: International Union of Crystallography (IUCr)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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Influence of heme environment structure on dioxygen affinity for the dual function Amphitrite ornata hemoglobin/dehaloperoxidase. Insights into the evolutional structure–function adaptations Sun, Shengfang; Sono, Masanori; Wang, Chunxue Archives of Biochemistry and Biophysics, Vol. 545 https://doi.org/10.1016/j.abb.2014.01.010	journal	March 2014

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