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Crystallography
in the news
October 3, 2016. A scientific blueprint to end tobacco cravings may be on the way after researchers crystallized a protein that holds answers to how nicotine addiction occurs in the brain. The breakthrough at the Peter O'Donnell Jr. Brain Institute comes after decades of failed attempts to crystallize and determine the 3D structure of a protein that scientists expect will help them develop new treatments by understanding nicotine's molecular effects.
October 3, 2016. In a new breakthrough in the ongoing fight against Zika virus, researchers at the SLAC National Accelerator Laboratory have determined how the structure of protein crystals produced by bacteria might be modified to combat the mosquitoes that carry Zika.
October 4, 2016. An international team of scientists has learned how to determine the spatial structure of a protein obtained with an X-ray laser using the sulfur atoms it contains. This development is the next stage in the project of a group led by Vadim Cherezov to create an effective method of studying receptor proteins.
October 4, 2016. The macromolecular crystallography beamlines at the BESSY II X-ray source are specially designed to highly automate structural analyses of protein crystals.
October 11, 2016. Scientists from Taiwan have made interlocking daisy-chain-like molecular structures that can switch from an expanded and contracted position based on the removal and addition of zinc, mimicking muscle behavior.
October 14, 2016. Australian scientists, at University of Melbourne and at the ARC Centre of Excellence for Quantum Computation and Communication Technology (CQC2T), have successfully used quantum bits (qubits) to act as a miniaturized magnetic resonance imaging (MRI) sensor to image the atomic structure of a single molecule – a formidable challenge in the physical biosciences.
October 14, 2016. UT Southwestern researcher receives prestigious NIH award. Dr. Ranganathan's research group devised a way to use electrical fields and X-ray crystallography to capture images over time of proteins in action.
October 17, 2016. Two Clarkson University chemistry Ph.D. students collectively won three awards at the 66th annual meeting of the American Crystallographic Association (ACA).
October 20, 2016. The crystal structure of primary cannabinoid receptor is revealed. Findings give insight into designing safe and effective cannabinoid medications.
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Lab in the spotlight
Prof Paul Raithby
Professor of Inorganic Chemistry
University of Bath
Paul Raithby has held the Chair of Inorganic Chemistry at the University of Bath since 2000. He is currently an EPSRC Senior Research Fellow (2006-2011) working on the development of time resolved crystallography. Raithby's research interests are in the area of solid state materials and materials science, where he uses a range of synthetic, spectroscopic, diffraction and knowledge mining techniques to probe the correlation between materials and their properties. He is currently working on the development of new organometallic oligomers and polymers that have applications in the opto-electronics industry and on coordination complexes that can act as sensors and data storage materials.
He is also the Champion of the EPSRC Grand Challenge entitled "Directed Assembly of Extended Structures with Targeted Properties".
Useful link: IUCr's Crystallography Online
The IUCr portal for information and links to all areas of crystallography, including lists of crystallographers, crystallography news, crystallographic organizations, etc.
Selected
recent crystallographic papers
High-performance powder diffraction pattern simulation for large-scale atomistic models via full-precision pair distribution function computation. Leonardi, Alberto; Bish, David L. Journal of Applied Crystallography. Oct2016, Vol. 49 Issue 5, p1593-1608. 15p. DOI: 10.1107/S1600576716011729.
The displacement disorder of atoms in diamond crystals revealed by X-ray imaging plate detector. Badzian, Andrzej. Diamond & Related Materials. Oct2016, Vol. 69, p19-32. 14p. DOI: 10.1016/j.diamond.2016.07.004.
Guinier peak analysis for visual and automated inspection of small-angle X-ray scattering data. Putnam, Christopher D. Journal of Applied Crystallography. Oct2016, Vol. 49 Issue 5, p1412-1419. 7p. DOI: 10.1107/S1600576716010906.
On-line determination by small angle X-ray scattering of the shape of hen egg white lysozyme immediately following elution from a hydrophobic interaction chromatography column. Kulsing, Chadin; Komaromy, Andras Z.; Boysen, Reinhard I.; Hearn, Milton T. W. Analyst. 10/21/2016, Vol. 141 Issue 20, p5810-5814. 5p. DOI: 10.1039/c6an00851h.
A microfluidic-based protein crystallization method in 10 micrometer-sized crystallization space. Ishida, Akihiko; Tani, Hirofumi; Tokeshi, Manabu; Maeki, Masatoshi; Yamashita, Kenichi; Miyazaki, Masaya; Yamazaki, Shohei; Pawate, Ashtamurthy S.; Kenis, Paul J. A.; Sugishima, Masakazu; Watanabe, Keiichi. CrystEngComm. 10/28/2016, Vol. 18 Issue 40, p7722-7727. 6p. DOI: 10.1039/c6ce01671e.
Detection of twinning in macromolecular crystallography. Luo, Zhipu; Dauter, Zbigniew. Zeitschrift für Kristallographie. Crystalline Materials. Oct2016, Vol. 231 Issue 10, p561-571. 11p. DOI: 10.1515/zkri-2016-1946.
Molecular Dynamics Simulation of the Structure and Dynamics of 5-HT3 Serotonin Receptor. Antonov, M. Yu.; Popinako, A. V.; Prokopiev, G. A. AIP Conference Proceedings. 2016, Vol. 1773 Issue 1, p1-5. 5p. 1 Diagram, 3 Charts, 2 Graphs. DOI: 10.1063/1.4964976.
X-ray crystal structure and activity of fluorenyl-based compounds as transthyretin fibrillogenesis inhibitors. Ciccone, Lidia; Nencetti, Susanna; Rossello, Armando; Tepshi, Livia; Stura, Enrico A.; Orlandini, Elisabetta. Journal of Enzyme Inhibition & Medicinal Chemistry. Oct2016, Vol. 31 Issue 5, p824-833. 10p. DOI: 10.3109/14756366.2015.1070265.
The solution structure of the human complement regulator CFHR5 reveals a compact dimeric structure by X-ray scattering and analytical ultracentrifugation. Kadkhodayi-Kholghi, Nilufar; Gor, Jayesh; Ferlin, Anna; McDermott, Lindsay C.; Gale, Daniel P.; Perkins, Stephen J. Immunobiology. Oct2016, Vol. 221 Issue 10, p1223-1223. 1p. DOI: 10.1016/j.imbio.2016.06.220.
Crystal Structure of the Human Astrovirus Capsid Protein. Yukimatsu Toh; Harper, Justin; Dryden, Kelly A.; Yeager, Mark; Arias, Carlos F.; Méndez, Ernesto; Tao, Yizhi J. Journal of Virology. Oct2016, Vol. 90 Issue 20, p9008-9017. 10p. DOI: 10.1128/JVI.00694-16.
Crystal Structures and Phase Sequences of Metallocenium Salts with Fluorinated Anions: Effects of Molecular Size and Symmetry on Phase Transitions to Ionic Plastic Crystals. Mochida, Tomoyuki; Funasako, Yusuke; Ishida, Mai; Saruta, Shingo; Kosone, Takashi; Kitazawa, Takafumi. Chemistry - A European Journal. 10/24/2016, Vol. 22 Issue 44, p15725-15732. 8p. DOI: 10.1002/chem.201603170.
Determination of the absolute structure of the chiral crystal consisting of achiral dibutylhydroxytoluene and asymmetric autocatalysis triggered by this chiral crystal. Matsumoto, Arimasa; Takeda, Sora; Harada, Shunya; Soai, Kenso. Tetrahedron: Asymmetry. Oct2016, Vol. 27 Issue 19, p943-946. 4p. DOI: 10.1016/j.tetasy.2016.07.013.
Millimeter-Wave Spectroscopy, X-ray Crystal Structure, and Quantum Chemical Studies of Diketene: Resolving Ambiguities Concerning the Structure of the Ketene Dimer. Orr, Vanessa L.; Esselman, Brian J.; Dorman, P. Matisha; Amberger, Brent K.; Guzei, Ilia A.; Woods, R. Claude; McMahon, Robert J. Journal of Physical Chemistry A. Oct2016, Vol. 120 Issue 39, p7753-7763. 11p. DOI: 10.1021/acs.jpca.6b07610.
A phase width for CaGaSn. Crystal structure of mixed intermetallic Ca4Ga4+xSn4-x and SmGaxSn3-x, stability, geometry and electronic structure. Tillard, Monique. Journal of Solid State Chemistry. Oct2016 Part 1, Vol. 242, p63-70. 8p. DOI: 10.1016/j.jssc.2016.07.018
Crystal Structure of Human General Transcription Factor TFIIE at Atomic Resolution. Miwa, Kohei; Kojima, Rieko; Obita, Takayuki; Ohkuma, Yoshiaki; Tamura, Yasushi; Mizuguchi, Mineyuki. Journal of Molecular Biology. Oct2016, Vol. 428 Issue 21, p4258-4266. 9p. DOI: 10.1016/j.jmb.2016.09.008.
In meso crystal structure of a novel membrane-associated octaheme cytochrome c from the Crenarchaeon Ignicoccus hospitalis. Parey, Kristian; Fielding, Alistair J.; Sörgel, Matthias; Rachel, Reinhard; Huber, Harald; Ziegler, Christine; Rajendran, Chitra. FEBS Journal. Oct2016, Vol. 283 Issue 20, p3807-3820. 14p. DOI: 10.1111/febs.13870.
Three new complexes based on methyl-pyrimidine-2-thione: in situ transformation, crystal structures and properties. Song, Jiang-Feng; Jia, Ying-Ying; Shao, Jia; Zhou, Rui-Sha; Li, Si-Zhe; Zhang, Xiao. Journal of Coordination Chemistry. Oct2016, Vol. 69 Issue 20, p3072-3083. 12p. 7 Diagrams, 2 Charts, 5 Graphs. DOI: 10.1080/00958972.2016.1221506.
Synthesis, crystal structure investigation, spectroscopic characterizations and DFT computations on a novel 1-(2-chloro-4-phenylquinolin-3-yl)ethanone. Murugavel, S.; Stephen, C.S. Jacob Prasanna; Subashini, R.; Reddy, H. Raveendranatha; AnanthaKrishnan, Dhanabalan. Journal of Molecular Structure. Oct2016, Vol. 1122, p134-145. 12p. DOI: 10.1016/j.molstruc.2016.05.095.
Creation of new guest accessible space under gas pressure in a flexible MOF: multidimensional insight through combination of in situ techniques. Bhatt, Prashant M.; Batisai, Eustina; Smith, Vincent J.; Barbour, Leonard J. Chemical Communications. 10/1/2016, Vol. 52 Issue 76, p11374-11377. 4p. DOI: 10.1039/c6cc06709c.
An alkali-ion insertion approach to structurally transform metal–organic frameworks. Hu, Yue-Qiao; Li, Mu-Qing; Li, Teng; Wang, Yan-Yan; Zheng, Yan-Zhen; Zheng, Zhiping. CrystEngComm. 10/28/2016, Vol. 18 Issue 40, p7680-7684. 5p. DOI: 10.1039/c6ce00540c.
Giant Hysteretic Sorption of CO2: In Situ Crystallographic Visualization of Guest Binding within a Breathing Framework at 298 K. Lama, Prem; Aggarwal, Himanshu; Bezuidenhout, Charl X.; Barbour, Leonard J. Angewandte Chemie. 10/10/2016, Vol. 128 Issue 42, p13465-13469. 5p. DOI: 10.1002/ange.201607076.
Twinning in chemical crystallography – a practical guide. Herbst-Irmer, Regine. Zeitschrift für Kristallographie. Crystalline Materials. Oct2016, Vol. 231 Issue 10, p573-581. 9p. DOI: 10.1515/zkri-2016-1947.
Pressure dependence of X-rays produced by an LiTaO3 single crystal at the pressures of 1–20 Pa. Hanamoto, Katsumi; Kataoka, Takahiro; Yamaoka, Kiyonori. Applied Radiation & Isotopes. Oct2016, Vol. 116, p134-137. 4p. DOI: 10.1016/j.apradiso.2016.08.003.
ISOSUBGROUP: an internet tool for generating isotropy subgroups of crystallographic space groups. Stokes, Harold T.; van Orden, Seth; Campbell, Branton J. Journal of Applied Crystallography. Oct2016, Vol. 49 Issue 5, p1849-1853. 4p. DOI: 10.1107/S160057671601311X.
SPICA: stereographic projection for interactive crystallographic analysis. Li, X.-Z. Journal of Applied Crystallography. Oct2016, Vol. 49 Issue 5, p1818-1826. 8p. DOI: 10.1107/S1600576716011109.
Crystallographic computing system Jana2006: solution and refinement of twinned structures. Petrícek, Václav; Dušek, Michal; Plášil, Jakub. Zeitschrift für Kristallographie. Crystalline Materials. Oct2016, Vol. 231 Issue 10, p583-599. 17p. DOI: 10.1515/zkri-2016-1956.
Why direct and post-refinement determinations of absolute structure may give different results. Watkin, David John; Cooper, Richard Ian. Acta Crystallographica: Section B, Structural Science, Crystal Engineering & Materials. Oct2016, Vol. 72 Issue 5, p661-683. 23p. DOI: 10.1107/S2052520616012890.
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