Crystallography Newsletter Volume 8, No. 08, August 2016 Crystallography in the news In this issue: August 1, 2016. It's not the job of researchers to become experts in public relations – that's why universities have press offices. However, more scientists now see the need to Rigaku X-ray forum control their own press. That demand has led to the emergence of an online tool for Crystallography in the news managing the practice: a free site called Kudos, which aims to help researchers maximize the reach and impact of their papers on social media, and measure the effects of their Survey of the month efforts. Last month's survey Product spotlight August 3, 2016. Mike Kent, a researcher in Sandia National Laboratories' Biological and Videos of the month Engineering Sciences Center, is studying a protein called Nef involved in HIV progression. He and his collaborators have developed a new hybrid method to study this HIV protein Lab in the spotlight that compromises the immune system. The method also could work on many other Upcoming events proteins that damage cellular processes and cause diseases. Useful link August 7, 2016. Bryan Chakoumakos, a researcher at the Department of Energy's Oak Recent crystallographic papers Ridge National Laboratory, has been elected fellow of the American Crystallographic Book review Association. Chakoumakos, who leads the Structure of Matter group in the Quantum Condensed Matter Division, has been recognized by the association for his excellence in research, service and leadership in the world of crystallography. Rigaku Oxford Diffraction invites all users of Rigaku equipment August 8, 2016. The Ueno group at Tokyo Institute of Technology has developed a new to join us on our X-ray forum strategy in which two different organometallic iridium (Ir) and palladium (Pd) metal complexes are immobilized into a single protein cage of apo-ferritin to construct a protein- based microcompartment. August 9, 2016. Study finds enzyme "cannibalizes" itself to perform an essential reaction. LipA, in an unusual chemical arrangement, removes the sulfur from an iron-sulfur cluster that it already contains. The finding could have long-term applications in medicine and agriculture, and is also generally significant within biochemistry research, since solving the LipA mystery suggests a means by which other enzymes use sulfur in similar settings. August 12, 2016. Dieter Bromme, of the University of British Columbia, describes a faster way to find medicines hiding in nature. Affinity crystallography identifies new, potent inhibitors of an enzyme involved in osteoporosis. August 15, 2016. In a new study, researchers from the Cambridge Crystallographic Data www.rigakuxrayforum.com Centre (CCDC) and the U.S. Department of Energy's (DOE's) Argonne National Laboratory have teamed up to capture neon within a porous crystalline framework. Here you can find discussions about software, general crystallography issues and more. It’s August 17, 2016. Researchers from Lawrence Berkeley National Laboratory uncovered the also the place to download the latest version of molecular mechanism that activates a bacterium's pathogenic genes. The key, they found, E. coli Pro was in the way DNA is packaged. By studying the up close, the research team Rigaku Oxford Diffraction’s CrysAlis software determined that the interaction between the DNA and the HU proteins was triggering for single crystal data processing. gene expressions that resulted in pathogenicity. We look forward to seeing you on there soon. August 22, 2016. The Department of Chemistry, B Borooah College, organised an outreach programme of the International Union of Crystallography on August 20. The Survey of the month main theme of the event is to promote crystallography education among the students of the North-East and also to share the information that India is hosting the 24th International Union of Crystallography Congress from August 21, 2017, at Hyderabad. August 24, 2016. Enhanced interrogation is coming to molecular structure studies in the form of MOFs, or metal-organic frameworks. These sturdy crystalline networks hold uncooperative molecules still while they are doused with X-rays. But resorting to MOFs doesn't stretch, distort, or break molecules. It merely keeps them still for analysis by means of X-ray crystallography or nuclear magnetic resonance spectroscopy. August 25, 2016.Two specific classes of calcium channel blockers, commonly prescribed for patients with heart diseases, develop separate therapeutic effects based on their actions at varied sites on the calcium channel molecule. This discovery was made through the use of X-ray crystallography. August 25, 2016. Rice University structural biologist Yizhi Jane Tao and geneticist Weiwei Zhong have won a prestigious National Institutes of Health R01 grant to study how the Orsay virus infects a specific worm. They hope to reveal universal details about how viruses infect the intestine of animals, including humans, and how to fight them. The five- year award for $1.25 million will help the researchers continue their study of the Orsay virus. Product spotlight: XtalCheck The XtalCheck system is an automated tool for performing in situ crystallography experiments on your existing X-ray diffraction system. Protein crystallography often requires screening large numbers of crystals to identify samples that are suitable for X-ray diffraction experiments. Specifically, crystallographers usually loop and cryo-freeze samples for X-ray screening to identify whether the sample contains a protein or salt and to evaluate diffraction resolution, mosaicity and other crystal parameters. This iterative process of mounting and screening of many samples is time consuming and rarely automated. The XtalCheck system addresses this bottleneck by automating diffraction data collection for crystals directly from SBS format crystallization plates. For more > Last month's survey Rigaku's XtalCheck system for automated in situ crystallography Lab in the spotlight Prof. Elspeth Garman Professor of Molecular Biophysics University of Oxford Videos of the month The Garman group focuses on improving methods for structural Funny video biology and particularly for Macromolecular Crystallography (MX) to enable problems not previously accessible to structure solution to be tackled. This work currently includes studies on 100K and room temperature (RT) radiation damage, modelling the 3-D distribution of absorbed dose during an MX experiment, and the accurate quantitative analysis of the trace elements in proteins using microbeam Proton Induced X-ray Emission (microPIXE). The group also solves protein structures, one of the most recent being arylamine N-acetyltransferase from Mycobacterium tuberculosis. If your latest research proposal was turned down, we have the perfect video to cheer you up. Science video Useful link Growing Crystals That Will Make Your Crystallographer Happy A Case of Crystal Clarity by Elspeth Garman Paul D. Boyle, Department of Chemistry, Western University Usually when we want to see the structure and shape of objects we can look at them with our eyes or, if the Practically every chemist knows the necessity of recrystallization as a method of objects are quite small, through light microscopes. purification. What is less well known, however, is methods by which "X-ray quality" However, really tiny things like the proteins in our crystals may be obtained. The purpose of this monograph is to briefly and informally bodies can't be seen with visible light. Instead we use outline some of the methods which can be used to obtain single crystals suitable for X-ray a technique called X-ray crystallography to determine diffraction studies. the structure and shape of these objects. Selected recent crystallographic papers To keep or not to keep? the question of crystallographic waters for enzyme simulations in organic solvent. Dahanayake, Jayangika N.; Gautam, Devaki N.; Verma, Rajni; Mitchell-Koch, Katie R. Molecular Simulation. Aug2016, Vol. 42 Issue 12, Upcoming events p1001-1013. 13p. DOI: 10.1080/08927022.2016.1139108. JASIS, September 7 – 9, 2016 in Chiba, Japan Conformational Changes and Flexibility of DNA Devices Observed by Small- Angle X-ray Scattering. Bruetzel, Linda K.; Gerling, Thomas; Sedlak, Steffen M.; International Soft Matter Conference Walker, Philipp U.; Zheng, Wenjun; Dietz, Hendrik; Lipfert, Jan. Nano Letters. Aug2016, (ISMC2016), September 12 – 16, 2016 in Vol. 16 Issue 8, p4871-4879. 9p. DOI: 10.1021/acs.nanolett.6b01338. Grenoble, France Accurate optimization of amino acid form factors for computing small-angle X- International Small-Angle Scattering Conference ray scattering intensity of atomistic protein structures. Tong, Dudu; Yang, Sichun; (SAS), September 13 – 18, 2016 in Berlin, Lu, Lanyuan. Journal of Applied Crystallography. Aug2016, Vol. 49 Issue 4, p1148-1161. Germany 13p. DOI: 10.1107/S1600576716007962. See full list > In situ identification and absolute separation of small molecules by single crystal X-ray diffraction in metal-organic frameworks. Gao, Heng Ya; Zhang, Le; Yan, Chang Sheng; Meng, Li Na; Li, Jian Qiang; Meng, Pan Pan; Gong, Le Le; Luo, Feng. CrystEngComm. 8/7/2016, Vol. 18 Issue 29, p5429-5433. 5p. DOI: 10.1039/c6ce01085g. SAXS Data Alone can Generate High-Quality Models of Protein-Protein Complexes. Schindler, Christina E.M.; de Vries, Sjoerd J.; Sasse, Alexander; Zacharias, Martin. Structure. Aug2016, Vol. 24 Issue 8, p1387-1397. 11p. DOI: 10.1016/j.str.2016.06.007. Group 12 complexes of 2,6-bis([(2-pyridinylmethyl)thio]methyl)pyridine: Synthesis and characterization by X-ray crystallography and proton NMR. Carra, Bradley J.; Till, Stephanie N.; VanGundy, Robert A.; Pike, Robert D.; Bebout, Deborah C. Polyhedron. Aug2016, Vol. 114, p278-285. 8p. DOI: 10.1016/j.poly.2015.12.038. Computational Simulation of the Activation Cycle of Gα Subunit in the G Protein Cycle Using an Elastic Network Model. Kim, Min Hyeok; Kim, Young Jin; Kim, Hee Ryung; Jeon, Tae-Joon; Choi, Jae Boong; Chung, Ka Young; Kim, Moon Ki. PLoS ONE. 8/2/2016, Vol. 11 Issue 8, p1-20. 20p. DOI: 10.1371/journal.pone.0159528. Structural modeling of G-protein coupled receptors: An overview on automatic web-servers.