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Determination of a complex crystal structure in the absence of single crystals : analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2′-deoxyguanosine structural motif
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Hughes, Colan H., Reddy, G. N. Manjunatha, Masiero, Stefano, Brown, Steven P., Williams, P. Andrew and Harris, Kenneth D. M. (2017) Determination of a complex crystal structure in the absence of single crystals : analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2′-deoxyguanosine structural motif. Chemical Science, 8 (5). pp. 3971-3979. doi:10.1039/C7SC00587C
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Official URL: http://dx.doi.org/10.1039/C7SC00587C
Abstract
Derivatives of guanine exhibit diverse supramolecular chemistry, with a variety of distinct hydrogen-bonding motifs reported in the solid state, including ribbons and quartets, which resemble the G-quadruplex found in nucleic acids with sequences rich in guanine. Reflecting this diversity, the solid-state structural properties of 3′,5′-bis-O-decanoyl-2′-deoxyguanosine, reported in this paper, reveal a hydrogen-bonded guanine ribbon motif that has not been observed previously for 2′-deoxyguanosine derivatives. In this case, structure determination was carried out directly from powder XRD data, representing one of the most challenging organic molecular structures (a 90-atom molecule) that has been solved to date by this technique. While specific challenges were encountered in the structure determination process, a successful outcome was achieved by augmenting the powder XRD analysis with information derived from solid-state NMR data and with dispersion-corrected periodic DFT calculations for structure optimization. The synergy of experimental and computational methodologies demonstrated in the present work is likely to be an essential feature of strategies to further expand the application of powder XRD as a technique for structure determination of organic molecular materials of even greater complexity in the future.
| Item Type: | Journal Article | ||||||||||
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| Subjects: | Q Science > QD Chemistry Q Science > QP Physiology |
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| Divisions: | Faculty of Science > Physics | ||||||||||
| Library of Congress Subject Headings (LCSH): | Quadruplex nucleic acids , Hydrogen bonding, X-rays -- Diffraction | ||||||||||
| Journal or Publication Title: | Chemical Science | ||||||||||
| Publisher: | Royal Society of Chemistry | ||||||||||
| ISSN: | 2041-6520 | ||||||||||
| Official Date: | 1 May 2017 | ||||||||||
| Dates: |
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| Volume: | 8 | ||||||||||
| Number: | 5 | ||||||||||
| Page Range: | pp. 3971-3979 | ||||||||||
| DOI: | 10.1039/C7SC00587C | ||||||||||
| Status: | Peer Reviewed | ||||||||||
| Publication Status: | Published | ||||||||||
| Access rights to Published version: | Open Access | ||||||||||
| Funder: | Cardiff University, Engineering and Physical Sciences Research Council (EPSRC), University of Bologna, Seventh Framework Programme (European Commission) (FP7) | ||||||||||
| Grant number: | EP/M022501/1, EP/K003674/1 (EPSRC), Project 318516 (FP7) |
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