Grain Valley, MO — The Owner-Operator Independent Drivers Association, Advocates for Highway and Auto Safety and 12 other organizations have sent a letter to lawmakers urging them to oppose two House bills that would allow drivers younger than 21 to operate interstate commercial motor vehicles.

Like all YumEarth treats, the sour bites are free from of the top 9 allergens (peanuts, tree nuts, milk, eggs, fish, gluten, shellfish, soy, and sesame), contain no artificial dyes, are non- GMO, and made with organic and simple ingredients.

The agency concluded that the intended use of BVO in food is no longer considered safe after the results of studies.

The virtual experience is personalized, giving visitors the chance to become acquainted with products from their country of choice.

The post Notice of Special Interest (NOSI): Analysis of Existing Linked Datasets to Understand the Relationship between Housing Program Participation and Risk for Chronic Diseases and Other Conditions (R01-Clinical Trial Not Allowed) [First Available Due Date: Oct 07] was curated by information for practice.

The post Exploratory Studies to Investigate Mechanisms of HIV infection, Replication, Latency, and/or Pathogenesis in the Context of Substance Use Disorders (R01 Clinical Trial Not Allowed) [Letter of Intent Due Date: July 14] was curated by information for practice.

The post Notice of Special Interest (NOSI): Analysis of Existing Linked Datasets to Understand the Relationship between Housing Program Participation and Risk for Chronic Diseases and Other Conditions (R01-Clinical Trial Not Allowed) was curated by information for practice.

Because every American deserves the right to choose

The post The Issues 2024: Reproductive Rights Are Truly on the Ballot was curated by information for practice.

The results of these ballot measures obviously matter to residents of each state, but they also will be telling for the future of the cannabis legalization movement. That’s because these states are all so-called red states where Republicans dominate state politics. They are part of the legalization movement’s biggest obstacle – what I call the […]

The post Cannabis legalization may hit a ‘red wall’ at the ballot box was curated by information for practice.

by Wm. Steven Humphrey

If you’re reading this, you probably know the value of the Mercury’s news reporting, arts and culture coverage, event calendar, and the bevy of events we host throughout the year. The work we do helps our city shine, but we can’t do it without your support. If you believe Portland benefits from smart, local journalism and arts coverage, please consider making a small monthly contribution, because without you, there is no us. Thanks for your support!

GOOD MORNING, PORTLAND! ????

Look, it's time for two things: VOTING and NAIL-BITING. We're T-minus five days from the November 5 election, so (if you haven't already) it's time to fill out your ballot! Need help? Then check out the Mercury's Election Issue (in more than 500 spots around town) which comes complete with all our endorsements AND our handy-dandy voter cheat sheet! I can't help you with the nail-biting... but I can provide some NEWS.

IN LOCAL NEWS:

• Police have revealed more about the Ballot Box Bomber (igniter?) who dropped incendiary devices into election boxes in Portland (harming three ballots) and Vancouver (destroying 475). Cops previously identified the make and model of the car—a Volvo S60—and says the suspect is likely a "Caucasian male, 30-40 years of age, very short hair or balding, thin to medium build, thin face, wearing a dark shirt, highly knowledgeable in both metal fabrication and welding." A reward of $2,500 has been offered for information that leads to the arrest of the individual, who police say may strike again. 

• In other election news, city leaders are freaking out over the possibility of civil unrest on election night if an authoritarian despot takes office with the intent of dismantling democracy and making life a living hell for anyone other than his supporters (which is to say, wealthy business leaders and Christian nationalists). Portland Police officers plan to work 12 hour shifts starting on election day, outgoing DA Mike Schmidt is promising criminal prosecutions for those who commit violence and/or the destruction of property, and the county is freeing up jail beds. And of course, Portland's shadow mayor—Andrew Hoan of the Portland Metro Chamber (AKA Portland Business Alliance)—is once again being platformed by local media, and blaming protesters for Portland's shitty reputation when it was his own allies in the millionaire and political class who in 2020 cried like babies to Fox News and the New York Times that Portland was "dead" and a hellhole, because they weren't getting the tax breaks they felt they were entitled to. Reminder that while there definitely a small group of violent a-holes mixed in with the thousands who were righteously protesting police violence against people of color, most of the so-called riots were not riots, and that these cynical attempts by the city (and its business rulers) to curb free speech is exactly why we don't want Trump in office. Stop being fooled.

Independent Audit: Portland has done almost no oversight of business districts that could criminalize homelessness

Lame duck City Council: Let’s give them a 10 year contract extension!

????‍????????‍????????‍????https://t.co/WaNF5JnDqP

— Portland for All (@PDXforAll) October 30, 2024

• Oregon's largest gas utility, NW Natural, is on the receiving end of two lawsuits alleging they use greenwashing tactics to hide the negative environmental impact of natural gas, while knowingly disenfranchising customers and contributing to the climate crisis. Our Taylor Griggs has the details.

Oregon’s first romance-only bookstore is now open in Portland https://t.co/vRKgRyRWa9

— Ryan Haas (@ryanjhaas) October 31, 2024

• Big news: Our own Rose City Rollers derby team will be hosting the Women’s Flat Track Derby Association Global Championships this weekend, right here in Portland! Our Rollers will also be competing for their fifth straight championship win. Trust me, I've attended one of these championships and they are a goddamn BLAST. Interested in going, and learning more RCR's very interesting history? Check out this banger of a story from our own Courtney Vaughn.

• Oh, and HAPPY HALLOWEEN (to those in my coven who celebrate). For those planning on trick-or-treating tonight, you better find matching raincoat to go with your Sexy Chipotle Fork costume—the weather forecast calls for steady rain during the prime candy grabbin' hours.

Looking for fun on election night? Join your friends at Mississippi Studios for the Mercury's official election night watch party—hosted by the hilarious Alex Falcone and Shain Brenden! (And what? IT'S FREE!)https://t.co/OXyBltoyPr

— Portland Mercury ???? (@portlandmercury) October 29, 2024

IN NATIONAL/WORLD NEWS:

• And because it's impossible to think about anything else, here's your roundup of ELECTION HEADLINES:

"Trump says he would 'protect' women, 'whether the women like it or not'"  • "Dems see signs for optimism in gender gap in early vote" • "At least a quarter million cancel Washington Post subscriptions after non-endorsement, report says" • "MAGA activists say the election is rigged, vow to overturn the results if Trump loses" • "Trump and Johnson hand Democrats an 11th-hour lifeline" • "Election officials are outmatched by Elon Musk’s misinformation machine" • "Trump transition official says RFK Jr. wants to force vaccines off the market" • "Harris’s momentum in California energizes House Democrats, rattles GOP"

President Biden and ... guess who ?! ????
First Lady Jill Biden dressed as a panda for a White House Halloween event @WUSA9 pic.twitter.com/NvFLgt1x4j

— Lorenzo Hall (@LorenzoHall) October 31, 2024

• The Los Angeles Dodgers are the newest World Series champions after defeating the New York Yankees 7-6 last night in a five game series. It was a stunning comeback for the Dodgers who were behind 5-0 in the third inning before the Yankees committed three errors and the Dodgers came roaring back in the fifth and eighth innings to seal the deal. 

• In a show of impotent masculinity, North Korea launched a test of their new long-range test missile that has the ability to reach the US mainland. The test launch was in obvious response to Washington's announcement that the North Korean dictatorship was sending troops to Ukraine to aid the Russians.

SNL is Brat https://t.co/EMld5xBEU6

— Pitchfork (@pitchfork) October 31, 2024

• A blast from the somewhat recent past (though it feels like a million years ago): The star of Tiger King, Joe Exotic, has announced he is engaged to a fellow inmate in a Texas prison, where he's serving a 21-year stretch for hiring a hitman to kill competitor Carole Baskin, as well as multiple counts of wildlife crimes. 

• And finally... if this actually happened at museums—I WOULD GO ALL THE TIME.

@anakins85 #thedramaisreal #grabsomepopcorn #thatsart ♬ original sound - All ???? No Shade!

Don't be surprised if you see fewer chocolate treats in your trick-or-treating loot. Customers are souring on costly chocolate, resulting from a few disappointing cocoa crop years.

It’s a gloomy, rainy Sunday in downtown Portsmouth. I’m hanging out in a dark basement beneath a bookstore waiting to see a creepy Halloween music show for kids. Dozens of children dressed in their Halloween finest crowd the room. There are princesses and superheroes. An elephant finds a seat next to a dinosaur as the show is about to begin. (Editor's note: we highly recommend listening to this story.) Doctor Gasp is dressed in a long black cape with a white skeleton mask covering his face. Jack-o-lanterns cast orange light across a makeshift stage. He gives a lively performance, jumping and dancing while playing his guitar. The kids get up to dance along with him. Monster Mash is a crowd favorite of course. I sat down with Doctor Gasp after the show to find out who he is behind the mask. Dan Blakeslee is actually a folk singer for most of the year. When he first started writing Halloween music, he would play under his own name at his regular shows. “But then it got to be at the point

The 2024 election yielded mixed results for the pro-life movement, with voters in several states supporting pro-abortion ballot measures as such referendums came up short in other states. 

This is a test of American resolve, a test of whether we will keep our commitments to our NATO allies and to our allies in Ukraine, Israel and Taiwan or whether we will shrink back into the neo-isolationism that was a catalyst for world war a century ago.

With Halloween coinciding with school half-term and the religious festival of Diwali this year, UK shoppers embraced spooky season, delivering a boost to in-store shopper traffic, the latest data from Sensormaic Solutions, the leading retail traffic consulting and analytics group from Johnson Controls, shows.

Online retailers saw a significant increase in online Halloween sales, bolstered by the event (31 Oct) falling during school half-term as well as coinciding with Diwali, according to data from Wunderkind, the AI-driven performance marketing solution.

[Domestic] :
Medical students will be allowed to take a leave of absence as long as the request is for personal reasons.   The education ministry revealed the decision on Tuesday after holding a closed-door meeting with the presidents of 40 universities that have medical schools.   Previously, medical students were ...

[more...]

[Inter-Korea] :
A group representing families of South Koreans abducted by North Korea called off plans to send anti-Pyongyang propaganda leaflets north of the border, amid opposition from residents and the presence of law enforcement officers. Choi Seong-ryong, the head of the association, announced the decision Thursday ...

[more...]

[Sports] :
Culture minister Yu In-chon has reiterated that he will not approve the fourth term of Korea Football Association(KFA) President Chung Mong-gyu.  Yu revealed the stance on Monday during the parliamentary culture committee’s inspection of government agencies when asked whether he will grant approval ...

[more...]

Halloween is around the corner, and it’s time to brainstorm the best group costume ideas for you and your friends. Whether you’re going to a Halloween party, trick-or-treating or entering a costume contest, the key to success is creativity, coordination and a dash of humor.

We've all been there: Spooky season has arrived, and you don't have any costume ideas for Halloween. Whether you're a casual fan of the holiday who is looking for a good Halloween costume, or a long time devotee of All Hallow's Eve who wants to top last year's effort, we've got you covered with some great Halloween costume ideas.

New research supports conservation of fallow deer across Europe  British Geological Survey

The crystal structure of calcium atorvastatin trihydrate was redetermined from previously published synchrotron powder diffraction data to give a much-improved agreement with two independent density-functional theory calculations.

With ever-improving quantum-mechanical computational methods, the accuracy requirements for experimental crystal structures increase. The crystal structure of calcium atorvastatin trihydrate, which has 56 degrees of freedom when determined with a real-space algorithm, was determined from powder diffraction data by Hodge et al. [Powder Diffr. (2020), 35, 136–143]. The crystal structure was a good fit to the experimental data, indicating that the electron density had been captured essentially correctly, but two independent quantum-mechanical calculations disagreed with the experimental structure and with each other. Using the same experimental data, the crystal structure was redetermined from scratch and it was shown that it can be reproduced within a root-mean-square Cartesian displacement of 0.1 Å by two independent quantum-mechanical calculations. The consequences for the calculated energies and solubilities are described.

The synthesis of a chiral isothiourea, namely, (4aR,8aR)-3-phenyl-4a,5,6,7,8,8a-hexahydrobenzo[4,5]imidazo[2,1-b]thiazol-9-ium bromide, C15H17N2S+·Br−, with potential organocatalytic and anti-inflammatory activity is reported. The preparation of the heterocycle of interest was carried out in two high-yielding steps. The hydrobromide salt of the isothiourea of interest provided suitable crystals for X-ray diffraction analysis, the results of which are reported. Salient observations from this analysis are the near perpendicular arrangement of the phenyl ring and the mean plane of the heterocycle. This conformational characteristic may be relevant with regard the stereoselectivity induced by the chiral isothiourea in asymmetric reactions. Furthermore, evidence was found for the existence of an S...Br− halogen bond.

Protein tyrosine phosphatase 1B (PTP1B) plays important roles in cellular homeostasis and is a highly validated therapeutic target for multiple human ailments, including diabetes, obesity and breast cancer. However, much remains to be learned about how conformational changes may convey information through the structure of PTP1B to enable allosteric regulation by ligands or functional responses to mutations. High-resolution X-ray crystallography can offer unique windows into protein conformational ensembles, but comparison of even high-resolution structures is often complicated by differences between data sets, including non-isomorphism. Here, the highest resolution crystal structure of apo wild-type (WT) PTP1B to date is presented out of a total of ∼350 PTP1B structures in the PDB. This structure is in a crystal form that is rare for PTP1B, with two unique copies of the protein that exhibit distinct patterns of conformational heterogeneity, allowing a controlled comparison of local disorder across the two chains within the same asymmetric unit. The conformational differences between these chains are interrogated in the apo structure and between several recently reported high-resolution ligand-bound structures. Electron-density maps in a high-resolution structure of a recently reported activating double mutant are also examined, and unmodeled alternate conformations in the mutant structure are discovered that coincide with regions of enhanced conformational heterogeneity in the new WT structure. These results validate the notion that these mutations operate by enhancing local dynamics, and suggest a latent susceptibility to such changes in the WT enzyme. Together, these new data and analysis provide a detailed view of the conformational ensemble of PTP1B and highlight the utility of high-resolution crystallography for elucidating conformational heterogeneity with potential relevance for function.

Ribulose-1,5-bisphosphate carboxylase/oxygenase (RuBisCO) is the enzyme responsible for the first step of carbon dioxide (CO2) fixation in plants, which proceeds via the carboxylation of ribulose 1,5-biphosphate. Because of the enormous importance of this reaction in agriculture and the environment, there is considerable interest in the mechanism of fixation of CO2 by RuBisCO. Here, a serial synchrotron crystallography structure of spinach RuBisCO is reported at 2.3 Å resolution. This structure is consistent with earlier single-crystal X-ray structures of this enzyme and the results are a good starting point for a further push towards time-resolved serial synchrotron crystallography in order to better understand the mechanism of the reaction.

Crystallographic fragment screening has become a pivotal technique in structure-based drug design, particularly for bacterial targets with a crucial role in infectious disease mechanisms. The enzyme CdaA, which synthesizes an essential second messenger cyclic di-AMP (c-di-AMP) in many pathogenic bacteria, has emerged as a promising candidate for the development of novel antibiotics. To identify crystals suitable for fragment screening, CdaA enzymes from Streptococcus pneumoniae, Bacillus subtilis and Enterococcus faecium were purified and crystallized. Crystals of B. subtilis CdaA, which diffracted to the highest resolution of 1.1 Å, were used to perform the screening of 96 fragments, yielding data sets with resolutions spanning from 1.08 to 1.87 Å. A total of 24 structural hits across eight different sites were identified. Four fragments bind to regions that are highly conserved among pathogenic bacteria, specifically the active site (three fragments) and the dimerization interface (one fragment). The coordinates of the three active-site fragments were used to perform an in silico drug-repurposing screen using the OpenEye suite and the DrugBank database. This screen identified tenofovir, an approved drug, that is predicted to interact with the ATP-binding region of CdaA. Its inhibitory potential against pathogenic E. faecium CdaA has been confirmed by ITC measurements. These findings not only demonstrate the feasibility of this approach for identifying lead compounds for the design of novel antibacterial agents, but also pave the way for further fragment-based lead-optimization efforts targeting CdaA.

Glucose-6-phosphate dehydrogenase (G6PD) is the first enzyme in the pentose phosphate pathway. It has been extensively studied by biochemical and structural techniques. 13 X-ray crystal structures and five electron cryo-microscopy structures in the PDB are focused on in this topical review. Two F420-dependent glucose-6-phosphate dehydrogenase (FGD) structures are also reported. The significant differences between human and parasite G6PDs can be exploited to find selective drugs against infections such as malaria and leishmaniasis. Furthermore, G6PD is a prognostic marker in several cancer types and is also considered to be a tumour target. On the other hand, FGD is considered to be a target against Mycobacterium tuberculosis and possesses a high biotechnological potential in biocatalysis and bioremediation.

Fixed targets (`chips') offer efficient, high-throughput microcrystal delivery for serial crystallography at synchrotrons and X-ray free-electron lasers (XFELs). Within this family, sheet-on-sheet (SOS) chips offer noteworthy advantages in cost, adaptability, universality and ease of crystal loading. We describe our latest generation of SOS devices, which are now in active use at both synchrotrons and XFELs.

Rotations of small- and wide-angle X-ray scattering samples during acquisition are shown to give a drastic improvement in the reliability of the characterization of anisotropic precipitates in metallic alloys.

AnACor2.0 significantly accelerates the calculation of analytical absorption corrections in long-wavelength crystallography, achieving up to 175× speed improvements. This enhancement is achieved through innovative sampling techniques, bisection and gridding methods, and optimized CUDA implementations, ensuring efficient and accurate results.

Analytical absorption corrections are employed in scaling diffraction data for highly absorbing samples, such as those used in long-wavelength crystallography, where empirical corrections pose a challenge. AnACor2.0 is an accelerated software package developed to calculate analytical absorption corrections. It accomplishes this by ray-tracing the paths of diffracted X-rays through a voxelized 3D model of the sample. Due to the computationally intensive nature of ray-tracing, the calculation of analytical absorption corrections for a given sample can be time consuming. Three experimental datasets (insulin at λ = 3.10 Å, thermolysin at λ = 3.53 Å and thaumatin at λ = 4.13 Å) were processed to investigate the effectiveness of the accelerated methods in AnACor2.0. These methods demonstrated a maximum reduction in execution time of up to 175× compared with previous methods. As a result, the absorption factor calculation for the insulin dataset can now be completed in less than 10 s. These acceleration methods combine sampling, which evaluates subsets of crystal voxels, with modifications to standard ray-tracing. The bisection method is used to find path lengths, reducing the complexity from O(n) to O(log2 n). The gridding method involves calculating a regular grid of diffraction paths and using interpolation to find an absorption correction for a specific reflection. Additionally, optimized and specifically designed CUDA implementations for NVIDIA GPUs are utilized to enhance performance. Evaluation of these methods using simulated and real datasets demonstrates that systematic sampling of the 3D model provides consistently accurate results with minimal variance across different sampling ratios. The mean difference of absorption factors from the full calculation (without sampling) is at most 2%. Additionally, the anomalous peak heights of sulfur atoms in the Fourier map show a mean difference of only 1% compared with the full calculation. This research refines and accelerates the process of analytical absorption corrections, introducing innovative sampling and computational techniques that significantly enhance efficiency while maintaining accurate results.

Nanometric precipitates in metallic alloys often have highly anisotropic shapes. Given the large grain size and non-random texture typical of these alloys, performing small- and wide-angle X-ray scattering (SAXS/WAXS) measurements on such samples for determining their characteristics (typically size and volume fraction) results in highly anisotropic and irreproducible data. Rotations of flat samples during SAXS/WAXS acquisitions are presented here as a solution to these anisotropy issues. Two aluminium alloys containing anisotropic precipitates are used as examples to validate the approach with a −45°/45° angular range. Clear improvements can be seen on the SAXS I(q) fitting and the consistency between the different SAXS/WAXS measurements. This methodology results in more reliable measurements of the precipitate's characteristics, and thus allows for time- and space-resolved measurements with higher accuracy.

Serial crystallography (SX) efficiently distributes over many crystals the radiation dose absorbed during diffraction data acquisition, enabling structure determination of samples at ambient temperature. SX relies on the rapid and reliable replacement of X-ray-exposed crystals with fresh crystals at a rate commensurate with the data acquisition rate. `Solid supports', also known as `fixed targets' or `chips', offer one approach. These are microscopically thin solid panes into or onto which crystals are deposited to be individually interrogated by an X-ray beam. Solid supports are generally patterned using photolithography methods to produce a regular array of features that trap single crystals. A simpler and less expensive alternative is to merely sandwich the microcrystals between two unpatterned X-ray-transparent polymer sheets. Known as sheet-on-sheet (SOS) chips, these offer significantly more versatility. SOS chips place no constraint on the size or size distribution of the microcrystals or their growth conditions. Crystals ranging from true nanocrystals up to microcrystals can be investigated, as can crystals grown in media ranging from low viscosity (aqueous solution) up to high viscosity (such as lipidic cubic phase). Here, we describe our two SOS devices. The first is a compact and lightweight version designed specifically for synchrotron use. It incorporates a standard SPINE-type magnetic base for mounting on a conventional macromolecular crystallography goniometer. The second and larger chip is intended for both X-ray free-electron laser and synchrotron use and is fully compatible with the fast-scanning XY-raster stages developed for data collection with patterned chips.

An integrated computer software system for macromolecular crystallography (MX) data collection at the BL02U1 and BL10U2 beamlines of the Shanghai Synchrotron Radiation Facility is described. The system, Finback, implements a set of features designed for the automated MX beamlines, and is marked with a user-friendly web-based graphical user interface (GUI) for interactive data collection. The Finback client GUI can run on modern browsers and has been developed using several modern web technologies including WebSocket, WebGL, WebWorker and WebAssembly. Finback supports multiple concurrent sessions, so on-site and remote users can access the beamline simultaneously. Finback also cooperates with the deployed experimental data and information management system, the relevant experimental parameters and results are automatically deposited to a database.

Structural biology experiments benefit significantly from state-of-the-art synchrotron data collection. One can acquire macromolecular crystallography (MX) diffraction data on large-area photon-counting pixel-array detectors at framing rates exceeding 1000 frames per second, using 200 Gbps network connectivity, or higher when available. In extreme cases this represents a raw data throughput of about 25 GB s−1, which is nearly impossible to deliver at reasonable cost without compression. Our field has used lossless compression for decades to make such data collection manageable. Many MX beamlines are now fitted with DECTRIS Eiger detectors, all of which are delivered with optimized compression algorithms by default, and they perform well with current framing rates and typical diffraction data. However, better lossless compression algorithms have been developed and are now available to the research community. Here one of the latest and most promising lossless compression algorithms is investigated on a variety of diffraction data like those routinely acquired at state-of-the-art MX beamlines.

Starting from [Mn(C5H4Br)(PPh3)(CO)2] (1a), the cymantrenyl thio­ethers [Mn(C5H4SMe)(PPh3)(CO)2] (1b) and [Mn{C5H4–nBr(SMe)n}(PPh3)(CO)2] (n = 1 for com­pound 2, n = 2 for 3 and n = 3 for 4) were obtained, using either n-butyllithium (n-BuLi), lithium diiso­propyl­amide (LDA) or lithium tetra­methyl­piperidide (LiTMP) as base, followed by electrophilic quenching with MeSSMe. Stepwise consecutive reaction of [Mn(C5Br5)(PPh3)(CO)2] with n-BuLi and MeSSMe led finally to [Mn{C5(SMe)5}(PPh3)(CO)2] (11), only the fifth com­plex to be reported containing a perthiol­ated cyclo­penta­dienyl ring. The mol­ecular and crystal structures of 1b, 3, 4 and 11 were determined and were studied for the occurrence of S⋯S and S⋯Br inter­actions. It turned out that although some inter­actions of this type occurred, they were of minor importance for the arrangement of the mol­ecules in the crystal.

Growing high-quality crystals remains a necessary part of crystallography and many other techniques. This article tabulates and describes several techniques and variations that will help individuals grow high-quality crystals in preparation for crystallographic techniques and other endeavors, such as form screening. The discussion is organized to focus on low-tech approaches available in any laboratory.

Three 2,4-di­aryl­pyrroles were synthesized starting from 4-nitro­butano­nes and the crystal structures of two derivatives were analysed. These are 4-(4-meth­oxy­phen­yl)-2-(thio­phen-2-yl)-1H-pyrrole, C15H13NOS, and 3-(4-bromo­phen­yl)-2-nitroso-5-phenyl-1H-pyrrole, C16H11BrN2O. Although pyrroles without sub­stituents at the α-position with respect to the N atom are very air sensitive and tend to polymerize, we succeeded in growing an adequate crystal for X-ray diffraction analysis. Further derivatization using sodium nitrite afforded a nitrosyl pyrrole derivative, which crystallized in the triclinic space group Poverline{1} with Z = 6. Thus, herein we report the first crystal structure of a nitrosyl pyrrole. Inter­estingly, the co-operative hydrogen bonds in this NO-substituted pyrrole lead to a trimeric structure with bifurcated halogen bonds at the ends, forming a two-dimensional (2D) layer with inter­stitial voids having a radius of 5 Å, similar to some reported macrocyclic porphyrins.

Over the last three decades, the technology that makes it possible to follow chemical processes in the solid state in real time has grown enormously. These studies have important implications for the design of new functional materials for applications in optoelectronics and sensors. Light–matter inter­actions are of particular importance, and photocrystallography has proved to be an important tool for studying these inter­actions. In this technique, the three-dimensional structures of light-activated mol­ecules, in their excited states, are determined using single-crystal X-ray crystallography. With advances in the design of high-power lasers, pulsed LEDs and time-gated X-ray detectors, the increased availability of synchrotron facilities, and most recently, the development of XFELs, it is now possible to determine the structures of mol­ecules with lifetimes ranging from minutes down to picoseconds, within a single crystal, using the photocrystallographic technique. This review discusses the procedures for conducting successful photocrystallographic studies and outlines the different methodologies that have been developed to study structures with specific lifetime ranges. The com­plexity of the methods required increases considerably as the lifetime of the excited state shortens. The discussion is supported by examples of successful photocrystallographic studies across a range of timescales and emphasises the importance of the use of com­plementary analytical techniques in order to understand the solid-state processes fully.

The use of artificial intelligence to process diffraction images is challenged by the need to assemble large and precisely designed training data sets. To address this, a codebase called Resonet was developed for synthesizing diffraction data and training residual neural networks on these data. Here, two per-pattern capabilities of Resonet are demonstrated: (i) interpretation of crystal resolution and (ii) identification of overlapping lattices. Resonet was tested across a compilation of diffraction images from synchrotron experiments and X-ray free-electron laser experiments. Crucially, these models readily execute on graphics processing units and can thus significantly outperform conventional algorithms. While Resonet is currently utilized to provide real-time feedback for macromolecular crystallography users at the Stanford Synchrotron Radiation Lightsource, its simple Python-based interface makes it easy to embed in other processing frameworks. This work highlights the utility of physics-based simulation for training deep neural networks and lays the groundwork for the development of additional models to enhance diffraction collection and analysis.