The interoperability of chemical and biological crystallographic data is a key challenge to research and its application to pharmaceutical design. Research attempting to combine data from the two disciplines, small-molecule or chemical crystallography (CX) and macromolecular crystallography (MX), will face unique challenges including variations in terminology, software development, file format and databases which differ significantly from CX to MX. This perspective overview spans the two disciplines and originated from the investigation of protein binding to model radiopharmaceuticals. The opportunities of interlinked research while utilizing the two databases of the CSD (Cambridge Structural Database) and the PDB (Protein Data Bank) will be highlighted. The advantages of software that can handle multiple file formats and the circuitous route to convert organometallic small-molecule structural data for use in protein refinement software will be discussed. In addition some pointers to avoid being shipwrecked will be shared, such as the care which must be taken when interpreting data precision involving small molecules versus proteins.

A series of Co2−xRuxMnSi (x = 0, 0.25, 0.5, 0.75, 1) Heusler compounds were successfully synthesized. The heat-treatment conditions were crucial to make the materials form a single phase with a Heusler structure. With increasing Ru content, the half-metallic gap, lattice parameters and magnetization are continuously adjustable in a wide range. The Co2−xRuxMnSi (x = 0, 0.25) compounds are rigorous half-metals and show a T3 dependence of resistance at low temperature. The Co2−xRuxMnSi (x = 0.5, 0.75, 1) Heusler compounds are the nearly half-metallic materials and show a semiconductive dependence of resistance at low temperature. The experimental magnetization is consistent with that in theory and follows the Slater–Pauling rule. The Curie temperature is higher than 750 K for all Co2−xRuxMnSi Heusler compounds.

Recent improvements in direct electron detectors, microscope technology and software provided the stimulus for a `quantum leap' in the application of cryo-electron microscopy in structural biology, and many national and international centres have since been created in order to exploit this. Here, a new facility for cryo-electron microscopy focused on single-particle reconstruction of biological macromolecules that has been commissioned at the European Synchrotron Radiation Facility (ESRF) is presented. The facility is operated by a consortium of institutes co-located on the European Photon and Neutron Campus and is managed in a similar fashion to a synchrotron X-ray beamline. It has been open to the ESRF structural biology user community since November 2017 and will remain open during the 2019 ESRF–EBS shutdown.

Olfactomedins are a family of modular proteins found in multicellular organisms that all contain five-bladed β-propeller olfactomedin (OLF) domains. In support of differential functions for the OLF propeller, the available crystal structures reveal that only some OLF domains harbor an internal calcium-binding site with ligands derived from a triad of residues. For the myocilin OLF domain (myoc-OLF), ablation of the ion-binding site (triad Asp, Asn, Asp) by altering the coordinating residues affects the stability and overall structure, in one case leading to misfolding and glaucoma. Bioinformatics analysis reveals a variety of triads with possible ion-binding characteristics lurking in OLF domains in invertebrate chordates such as Arthropoda (Asp–Glu–Ser), Nematoda (Asp–Asp–His) and Echinodermata (Asp–Glu–Lys). To test ion binding and to extend the observed connection between ion binding and distal structural rearrangements, consensus triads from these phyla were installed in the myoc-OLF. All three protein variants exhibit wild-type-like or better stability, but their calcium-binding properties differ, concomitant with new structural deviations from wild-type myoc-OLF. Taken together, the results indicate that calcium binding is not intrinsically destabilizing to myoc-OLF or required to observe a well ordered side helix, and that ion binding is a differential feature that may underlie the largely elusive biological function of OLF propellers.

Crystal structure and microscopic optical properties of anthracene derivative compounds have been investigated by single-crystal synchrotron X-ray diffraction, laser confocal microscopy and fluorescence lifetime imaging microscopy.

The new research reveals that from the period between 1100-1600 small agricultural settlements up and down the Delaware River Valley caused a 50-percent increase in sediment runoff into the Delaware River.

The post Study reveals environmental impact of American Indian farms centuries before Europeans arrived in North America appeared first on Smithsonian Insider.

New data just published in the journal Marine Mammal Science may help save the whales, or at least a good many of them. Using vertebrae […]

The post New study may help free whales from fishing rope entanglement appeared first on Smithsonian Insider.

Some of the earliest humans to inhabit America came from Europe according to a new book "Across Atlantic Ice: The Origin of America's Clovis Culture."

The post New book reveals Ice Age mariners from Europe were America’s first inhabitants appeared first on Smithsonian Insider.

Seven corrections are made and several supplementary equations are added to the article by Yoshimura [Acta Cryst. (2015), A71, 368–381].

Ollie the bobcat, who escaped from her enclosure at the Smithsonian National Zoo, was found two days after her disappearance roaming near the zoo’s bird […]

The post Missing bobcat found on zoo property appeared first on Smithsonian Insider.

 Inspired by Steampunk design, Richard Wilks talks about his larger than life 3-point mobile contraption. Through the merging of transportation and art, he created […]

The post Artist Richard Wilkes on “Evotrope” appeared first on Smithsonian Insider.

The positional change of nitro­gen-7 of the RNA constituent guanosine to the bridgehead position-5 leads to the base-modified nucleoside 5-aza-7-de­aza­guanosine. Contrary to guanosine, this mol­ecule cannot form Hoogsteen base pairs and the Watson–Crick proton donor site N3—H becomes a proton-acceptor site. This causes changes in nucleobase recognition in nucleic acids and has been used to construct stable `all-purine' DNA and DNA with silver-mediated base pairs. The present work reports the single-crystal X-ray structure of 7-iodo-5-aza-7-de­aza­guanosine, C10H12IN5O5 (1). The iodinated nucleoside shows an anti conformation at the glycosylic bond and an N conformation (O4'-endo) for the ribose moiety, with an anti­periplanar orientation of the 5'-hy­droxy group. Crystal packing is controlled by inter­actions between nucleobase and sugar moieties. The 7-iodo substituent forms a contact to oxygen-2' of the ribose moiety. Self-pairing of the nucleobases does not take place. A Hirshfeld surface analysis of 1 highlights the contacts of the nucleobase and sugar moiety (O—H⋯O and N—H⋯O). The concept of pK-value differences to evaluate base-pair stability was applied to purine–purine base pairing and stable base pairs were predicted for the construction of `all-purine' RNA. Furthermore, the 7-iodo substituent of 1 was functionalized with benzo­furan to detect motional constraints by fluorescence spectroscopy.

(The Paypers) Scrive, a Nordic e-sign and eID services provider, and

Ingenico Group,

Many U.S. farmers who grow genetically engineered (GE) crops are realizing substantial economic and environmental benefits -- such as lower production costs, fewer pest problems, reduced use of pesticides, and better yields -- compared with conventional crops, says a new report from the National Research Council.

Myalgic Encephalomyelitis/Chronic Fatigue Syndrome -- commonly referred to as ME/CFS -- is a legitimate, serious, and complex systemic disease that frequently and dramatically limits the activities of affected individuals, says a new report from the Institute of Medicine.

The U.S. is losing ground in a second laser revolution of highly intense, ultrafast lasers that have broad applications in manufacturing, medicine, and national security, says a new report from the National Academies of Sciences, Engineering, and Medicine.

While health care has made great strides in recent years with the proliferation of electronic health records (EHRs), establishment of regional health information exchanges, and development of data exchange standards and interfaces, interoperability among health care technologies remains very limited, says a new National Academy of Medicine (NAM) special publication.

Dried and cracked earth is visible on an unplanted field at a farm on April 29, 2014 near Mendota, California. ; Credit: Justin Sullivan/Getty Images

• Summer is upon us, and KPIX in San Francisco reports three years of drought in the Central Valley has turned America's salad bowl into a "dust bowl." (KPIX)
• Speaking of summer and San Francisco, it appears denizens of the City by the Bay have done such a good job of conserving water, their water agency has already decided there will be no mandatory restrictions this summer. (San Jose Mercury News)
• Meanwhile, SFGate columnist Mark Morford wonders how water availability will factor into property values for summer get-aways north of San Francisco:

Wait, what? Right, the water. The Looming Issue. The Unexpected Fear. Water – or rather, the potential lack thereof – is something I didn’t realize I’d be quite so worried about when I started my search. But now? It’s damn near unavoidable. (SFGate)

• "As the Water Bond Turns" continues in Sacramento. In the latest episode, Gov. Brown stops playing hard to get and decides to commit, but will he find a willing (political) partner? Stay Tuned. (Sacramento Bee)

This content is from Southern California Public Radio. View the original story at SCPR.org.

Coronavirus deaths in the U.K. have passed those in Italy. Workers in the intensive care unit at the Royal Papworth Hospital in Cambridge are shown gearing up to care for COVID-19 patients.; Credit: Neil Hall/AP

Over 32,000 people have died from the new coronavirus in the United Kingdom, according to the Office for National Statistics, marking the first time in the pandemic that it has led Europe in the number of deaths.

The country has surpassed Italy in COVID-19 deaths. The U.S. still leads the world in the highest number of coronavirus deaths; over 70,270 had died from the disease as of Tuesday.

The number of total deaths recorded in the U.K. is "higher than we would wish, I think is all I can say," Angela McLean, chief scientific adviser of Ministry of Defence said during the country's press briefing Tuesday.

McLean also emphasized that deaths in U.K. care homes have been steadily rising and said the trend was something the country "need[s] to get to grips with."

"I don't think we'll get a real verdict on how well countries have done until the pandemic is over," British Foreign Secretary Dominic Raab said Tuesday. "And particularly until we have comprehensive international data on all causes of mortality."

Since different countries collect and report coronavirus data using different methods, the comparisons between regions are not perfect. As more time passes and more tests are conducted and more data comes in, coronavirus death rates will become more precise.

The peak in deaths comes as other European countries, including Italy and Spain, are easing shelter-in-place restrictions, while U.K. Prime Minister Boris Johnson is expected to modify Britain's orders in the next week.

This content is from Southern California Public Radio. View the original story at SCPR.org.

Using 'gardening' techniques to actively restore endangered coral reefs is ecologically sound and economically feasible, according to recent research.

Tourism businesses operating in protected conservation areas in Europe engage in a high number of sustainable practices, a recent survey of over 900 small-to-medium enterprises (SMEs) reveals. Reasons for their sustainable behaviour include cutting costs, improving company image and lifestyle choices.

The global production, trade and use of goods and services has a significant impact on the environment — and rates of consumption are rising. A new study combines two assessment methods to quantify the impact of European trade on the environment. It finds that, overall, the EU was a net importer of environmental impact from 2000 to 2010, that machinery, equipment and vehicles contributed most to the EU’s export impacts and that the EU’s trade balance (import impact minus export impact) is increasing over time. The two assessment methods complement one another well and could form the basis for future country or region-wide studies, suggest the researchers, by enabling a detailed analysis of individual steps within a product’s trade flow, while also providing a larger picture of the overall process.

Increasing resource efficiency is a central aim of European environmental policy, and effective waste management must play a key role in this. A new report assesses waste management in 32 European countries, and identifies key lessons. Landfill taxes and mandatory separate collections of different waste types are highlighted as particularly successful policy instruments.

Higher public awareness of sustainable fishing practices, led by environmental NGOs, may have helped reduce the incidence of mislabelled fish in the UK, compared to Ireland, according to a recent study which assessed levels of fish fraudulently sold as ‘cod’ in these two countries.

Since the arrival of the European Soil Data Centre in 2006, assessing the state of soils at European level has never been easier, more efficient or more reliable, according to a new report by its designers. The database, which contains state-of-the-art scientific information for a range of key environmental concerns, was accessed 26,000 times in the first 11 months of operation.

Standardised methods of categorising environmental data are needed at European and international levels for effective international policies. A recent study has concluded that a European framework that harmonises environmental data at the continental scale corresponds well with national classification systems, although some modifications may be needed to capture small-scale regional variations.

The impact of air quality on public welfare is important to policy development. However, it is difficult to make a clear link between the two when air pollution tends to be reported at a country level and wellbeing is an individual measure. A new study takes a step further towards linking the two by analysing regional level air quality across the EU and relating it to levels of life satisfaction.

A Bosnian pine (Pinus heldreichii) growing in the highlands of northern Greece has been dendrocronologically dated to be more than 1075 years old. This makes it currently the oldest known living tree in Europe. The millenium old pine was discovered by scientists from Stockholm University (Sweden), the University of Mainz (Germany) and the University of Arizona (USA).

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A new Pan-European landscape map (LANMAP) has been developed that allows a common classification of landscapes across Europe.

Over 8% of land in Europe could be at moderate-to-high risk of wind-driven soil erosion, a new study has estimated. In the first assessment of its kind, the researchers produced maps which show wind erosion risk across 36 countries. This information could help guide actions to tackle land degradation.

An analysis of flash flood forecasting in Europe has produced recommendations for emergency planners and others to improve flood risk management in vulnerable regions. In particular, the researchers recommend improved data collection and sharing, a common European policy for flash flood forecasting, and that local risk management recognises the specific challenges presented by flash floods.

Researchers have created a simple tool to analyse the risk of river flooding across almost all of Europe, and to estimate the associated economic losses. They found that Eastern Europe, Scandinavia, Austria and the UK are the regions and countries most at threat.

Cultural and institutional barriers, coupled with a lack of confidence about whether and how to use it, mean that the European Flood Awareness System (EFAS) has yet to be fully integrated into national flood warning systems, according to a recent study.

The reduction in summer storms in the western Mediterranean could be partly caused by land use change on coasts and mountain slopes, a new study reports. This lack of storms causes water vapour to build up above the region and may lead to heavy rainfall and flooding in central Europe.

Extreme and catastrophic floods in Europe, such as those seen in 2013, currently occur approximately once every 16 years, but this may increase to once every 10 years by 2050, according to new research. The study also suggests that annual average economic losses caused by extreme floods could reach almost five times higher than 2013 values.

Agriculture plays a large role in the management of water in the EU. However, there is little consistent information on water use in irrigation. New EU supported research has estimated how much water is used for irrigation in European countries, providing a framework to analyse agricultural pressures on water quantity.

A new study suggests that abandoned farmland is widespread in Europe and that not all land that has been abandoned is unsuitable for farming. Understanding how abandoned farmland is distributed may be important for making land management decisions – for instance, recultivation versus reversion to forest.

Soil erosion is an important issue in Europe, with consequences for water quality, ecosystem services supply and crop production. In this study, researchers enhanced an existing model to estimate soil loss and create an updated map of soil erosion across the EU. The authors say the tool can simulate the effects of land use changes and management practices and will support effective policy decisions.

Pollen allergy is a common cause of allergic respiratory diseases such as hay fever and asthma. A recent continent-wide study suggests that rising carbon dioxide (CO2) emissions over the last 30 years may be increasing pollen counts especially in European cities, which could have serious consequences for public health.

The impact of air quality on public welfare is important to policy development. However, it is difficult to make a clear link between the two when air pollution tends to be reported at a country level and wellbeing is an individual measure. A new study takes a step further towards linking the two by analysing regional level air quality across the EU and relating it to levels of life satisfaction.

Forests can play a critical role in the mitigation of climate change, but at the same time, climate change is threatening the health and condition of forests. Therefore their protection and adaptation is essential. The EU has adopted a green paper on 'Forest protection and information in the EU: preparing forests for climate change'. This special thematic issue provides current information on the dynamics and relationships between forests and climate change and insight into the role of forest management and ecosystem services in protecting EU forests.

The noise generated by commercial shipping can impair the ability of the critically endangered European eel to avoid predators, new research has found. The results show that marine noise can have serious effects on these animals with potentially fatal consequences.

The factors enabling eco-innovation have been analysed across 19 European countries in a new study. Regulations and environmental subsidies were found to be more important factors in Eastern Europe than in wealthier Western European countries. External research and development (R&D) was also more relevant in Eastern Europe, demonstrating the need for specific technology transfers from other countries and competitors.

A recent study has analysed risks to European renewable industries from the Chinese supply of critical raw materials. The offshore wind sector was found to be the most vulnerable of the renewable industries to supply risks. EU and industry strategies should be able to deal with these supply risks in the short term, but there are potential long-term risks to solar and wind sectors. The development of alternative technologies less reliant on these raw materials, and methods to recycle these materials is, therefore, a priority.

Heatwaves in Europe are likely to become more frequent and devastating, according to recent research. Climate change will lead to extended periods of high day and night-time temperatures, coupled with high humidity, and will particularly affect the Mediterranean coast and southern European river basins, where there are many densely populated urban areas.

A review of the European Climate Change Programme has concluded that the initiative has successfully identified cost-efficient policy measures to reduce greenhouse gas (GHG) emissions, allowed consensus-building among key stakeholders, and positioned the European Union as a leader in climate change actions.