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Cracks in the well-plastered façade of the Nordic model: reflections on inequalities in housing and mobility in (post-)coronavirus pandemic Sweden.

Children's Geographies; 08/01/2022
(AN 158427721); ISSN: 14733285
Academic Search Premier




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Pandemic and protest: young people at the forefront of US Pandemonium.

Children's Geographies; 08/01/2022
(AN 158427715); ISSN: 14733285
Academic Search Premier




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Using methods across generations: researcher reflections from a research project involving young people and their parents.

Children's Geographies; 10/01/2022
(AN 159948777); ISSN: 14733285
Academic Search Premier






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In and out of focus: a reflective Peter Kraftl's After Childhood.

Children's Geographies; 12/01/2023
(AN 174964060); ISSN: 14733285
Academic Search Premier




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Refugee and asylum-seeker children's experiences: results of a meta ethnography.

Children's Geographies; 04/01/2024
(AN 178088141); ISSN: 14733285
Academic Search Premier





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Spatialities of <italic>shabaab</italic>: exploring the intersections of lifestage, space and mobility amongst refugee young people in urban Jordan.

Children's Geographies; 06/08/2024
(AN 177735566); ISSN: 14733285
Academic Search Premier






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Reflections from pioneering women in psychology by Jamila Bookwala, Nicky J. Newton(Eds.), Cambridge University Press. 2022. pp. 366. $39.99 (ebook). ISBN: 9781108891004

Journal of the History of the Behavioral Sciences, EarlyView. Read the full article ›

The post Reflections from pioneering women in psychology by Jamila Bookwala, Nicky J. Newton(Eds.), Cambridge University Press. 2022. pp. 366. $39.99 (ebook). ISBN: 9781108891004 was curated by information for practice.




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Parent–child discrepancies in mate preferences: A three‐level meta‐analysis

Abstract Through the lens of evolutional psychology, mate preferences are posited into a three “G” framework (good genes, good resources, and good persons/parents/partners) that captures genetic quality, resource acquisition, and personality and caregiving qualities. Previous research acknowledged that adult children had different mate preferences from their parents, but had no consensus on how such differences […]

The post Parent–child discrepancies in mate preferences: A three‐level meta‐analysis was curated by information for practice.



  • Meta-analyses - Systematic Reviews





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Good Morning, News: Portland Wants Climate Reform, Election Eve Going Exactly As You Expect, and Actually, Ranked Voting and Lots of Candidates are GOOD THINGS

by Wm. Steven Humphrey

If you’re reading this, you probably know the value of the Mercurys 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! ????

Hmmm... let's check the calendar to see if anything interesting is happening this week, and... OH WOW, THE ELECTION IS TOMORROW. If you haven't filled out your ballot yet, allow us to help! 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! And despite what some people might say, voting is actually a lot easier than you might think. Now let's think a little about today's NEWS.

IN LOCAL NEWS:

• Let's start with the disappointing Oregonian headline of the day:

Oh, hello... unless I overslept again and missed it, THE ELECTION HASN'T HAPPENED YET, AND THEREFORE HAS NOT BEEN "UPENDED" BY ANYTHING. Despite the inference behind this very poorly worded headline, ranked-choice voting is actually super easy, and having a "sprawling" candidate field simply means that we finally have a far more diverse group of people (not just moneyed white dudes bought and paid for by local business interests) running for office. THAT IS A VERY GOOD THING. So allow me to rewrite this headline: "Ranked-choice voting, healthy and diverse candidate field is great for Portland City Council races and democracy in general." Oh, and you are WELCOME.

Filling out your ballot this weekend? GOOD! Need help? Voila, here's your 100% accurate Mercury Endorsement Cheat Sheet to help you fill out your ballot lickety-split!https://t.co/kKi0W0Yfmd

— Portland Mercury ???? (@portlandmercury) November 2, 2024

• As we know, Portland's attempts to construct and carry out good environmental policies has been hampered by our current city council (who, again, was bought and paid for by local business interests ????). However, that could very well change with a more progressive, people-oriented council, and a significant number of current candidates are promising to change this narrative if they are elected to office on Tuesday. Find out more with this interesting report from our Taylor Griggs.

• A suspect has been arrested in the Halloween shooting at a Vancouver mall which left one person dead and two injured. Vancouver resident Travis L. Ward was taken into custody by police and members of the city's SWAT team after receiving tips from Facebook users. The shooting was allegedly a targeted attack, and the suspect—who was reportedly dressed in black and wearing a clown mask—is scheduled to appear in court today.

When Skye Baskin died, it was initially portrayed as a failure of the Oregon State Hospital. New records reviewed by OPB indicate serious failures in the Douglas County Jail preceded his death.

Jail health care remains terrible in Oregon. https://t.co/Jwm2Z1Ziik

— Ryan Haas (@ryanjhaas) November 4, 2024

• One of Oregon's conservation greats, Bob Sallinger, has died suddenly at the age of 57. Known for leading such longtime environmental groups as Willamette Riverkeeper and Bird Conservation Oregon (BCO), Sallinger was a beloved figure who, according to the board of BCO, "was a pioneer in highlighting the importance of preserving and restoring wildlife habitat in urban areas, and a key player in efforts to conserve iconic Oregon landscapes, including the Elliott Forest, Malheur National Wildlife Refuge, and the Klamath Basin." He will be missed.

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) November 3, 2024

IN NATIONAL/WORLD NEWS:

• Since that's all anyone can think about at the moment, here's your ELECTION EVE HEADLINE ROUNDUP: "Harris and Trump head to key battleground states for final campaign sprint." "GOP primed to back Trump if he contests election." (And he will.) "North Carolina sees turnout record with more than 4.2M ballots cast at early in-person voting sites." "Trump doesn't rule out banning vaccines if he becomes president." "Pollster Behind Shock Iowa Poll Hits Back at Trump’s Attacks." "Trump says he doesn’t mind someone shooting at journalists at rally." "Ad showing women hiding their vote from their husbands sparks conservative anger." (Hee-hee-hee!)

Univision poll: Latino voters

Harris 64%
Trump 30%

69% said the Puerto Rico garbage remark was "more racist than humorous."

Oct. 29-Nov. 3, MOE +/-5%

— Kyle Griffin (@kylegriffin1) November 4, 2024

This is NORTH CAROLINA the morning before the election. Donald Trump is on stage in 90 mins time at this 7,600 seater stadium and there are NO huge crowds outside and people are still walking in. I have never seen this at a Trump rally in a red state. pic.twitter.com/AXYFP3n7m0

— Phil Lavelle ????????/???? (@phillavelle) November 4, 2024

• The tech union for the New York Times—which helps handle such critical things as, say... oh, I don't know... election coverage—is going on strike today after management (who have reportedly known about this strike deadline for months) failed to come to an agreement with workers.

• A cyclone in the Caribbean is showing signs of developing into (yet another) hurricane this week as storm prepares to cross over Cuba and into the Gulf of Mexico.

I do believe that, despite this, she will win https://t.co/cOU7ZeWAKa

— Chase Mitchell (@ChaseMit) November 3, 2024

• RIP to one of the music industry's most prolific giants, Quincy Jones (who produced the best-selling album of all time, Michael Jackson's Thriller, as well as countless other memorable songs and movie scores) who has died at the age of 91.

• And finally... you and this goat paper towel dispenser share something in common a day before the election:

@henajahan_ #goat ♬ original sound - HenAJaHan_




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Terrifying POV Footage of a Raging House Fire Captured By a Firefighter’s GoPro

A Chilean firefighter captured amazing yet terrifying POV footage of a highly destructive house fire on his GoPro.




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Laura Knoy Reflects On 25 Years Of The Exchange

In her final appearance, Laura Knoy is on the other side of The Exchange mic, as Peter Biello interviews her about her 25 years as host. We discuss the show's origins, moments that have stood out over the years, and hear her observations on how New Hampshire has changed.




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Boston Children's slashed doctors' time to assess kids before referring them for trans procedures

A former “gender-care specialist” at Boston Children’s Hospital testified that her ex-employer slashed the time allotted for psychologists to assess minors expressing confusion about their sex before referring them for life-altering procedures. 




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Pastor Greg Locke reneges on offer to refund tithes amid church dispute

After promising to refund the donations of members who questioned the stewardship of his church's finances, outspoken Tennessee Pastor Greg Locke has reneged on that offer. His attorney has allegedly threatened at least one donor who asked for their money back.




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Reflections on the year ahead

As I sit in my study writing this column, I find myself in a contemplative mode. I have just experienced a Christmas season unlike any other in my eight decades of existence.




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President of Turkish football club punches referee in the face on football field

President of Turkey's Ankaragucu football club, Faruk Koca, punched referee Halil Umut Meler in the face after the match of the 15th round of the Super League, Sabah Spor reports. Faruk Koca punched the referee in the face knocking him down on the lawn. Several other men ran up to the referee the next moment and kicked him in the head. The incident occurred after the final whistle. According to Koca, he wanted to spit the referee in the face, but decided to hit him not too hard. The referee was hospitalised.




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Russian athletes refuse to take part in 2024 Olympic Games

The head of the All-Russian Rhythmic Gymnastics Federation, Irina Viner, announced that her athletes would no longer compete at international tournaments in a neutral status, TASS reports. According to Viner, until recently Russian athletes could only count on one place in victory at the Games. "What's the point of that? There's no flag, no anthem, no communication, no fans, but there's special uniforms and special music. It would be a shame if we go there. This would be very humiliating for Russia. Russian rhythmic gymnasts will not go there for certain. We will never again perform without the Russian flag and anthem," said Viner.




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Russia’s TV channel refuse to broadcast 2018 Winter Olympics should Russia be discriminated

Russian federal TV channels may refuse to broadcast the 2018 Winter Olympics from South Korean Pyeongchang should the Russian delegation be suspended, the Vedomosti newspaper wrote. For the time being, Russia's three major TV channels - Channel One, Rossiya-1 (part of VGTRK) and Match TV (part of Gazprom Media) plan to broadcast Winter Olympics from South Korea. Yet, if the Russian national team is excluded from the Games, Channel One and Rossiya-1 will most likely refuse to broadcast the Olympics. Naturally, Russian people watch Olympic Games to support Russian athletes in the first place. If no Russian athletes take part in the Games, the audience of the major sports event of this winter will decease sharply, representatives of the above-mentioned channels say. It makes no sense for major channels to pay millions of dollars for the rights to broadcast the Games, if they make no money from advertising because of low ratings.




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Moldova's European referendum: The people should save their nation from EU claws

Marginal result with diaspora fake votes calls the legitimacy of the constitutional referendum in Moldova into question. The next two weeks before the second round of the presidential elections will be dangerous. Constitutional referendum in Moldova is illegitimate The EU spent huge amounts of money to promote the idea of European course in Moldova. In a nutshell, the essence of this idea is about the "Anti-Russia" project: Visits of European ambassadors, "Citizens for Europe" rallies, campaign trips in blue minibuses, all kinds of concerts demonstrations and other events with blue flags. The pro-Western media machine was trying to convince the Moldovans that the idea of the European integration would receive the support of 70 percent of voters.




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As device demand surges following post-Covid refresh delays, demand for Refurbished IT technologies is also on the rise

The trend of purchasing refurbished IT equipment is on the rise among MSPs. A significant majority of 84% have admitted to buying refurbished technology in the past, while about 30% are currently making such purchases.




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Rising e-commerce packaging costs and the European Union’s new Packaging & Packaging Waste Regulations (P&PWR) require careful consideration

By Jo Bradley, Business Development Manager at Sparck Technologies.

Companies can be schizophrenic about packaging and its costs. On the one hand, product packaging is closely scrutinised – a battleground between buyers seeking to drive costs down and marketers looking for ever greater impact and ‘shelf appeal’.




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Refugees dismiss head of Sudzha for inaction

The head of the Sudzha district of the Kursk region of Russia, Alexander Bogachev, was dismissed from his post. The official was fired on November 12 at a meeting of the regional leadership with the local population. According to Mash Telegram channel, the reason for the decision was Bogachev's unwillingness to communicate with displaced residents. Since August 6, the head of the municipality has not communicated with those who had to leave their homes in Sudzha after the Armed Forces of Ukraine attacked the area. Residents of the district gathered on Red Square in Kursk last weekend demanding officials answer their questions about social support measures, since many were left without housing and means of subsistence. The head of the Sudzha district of the Kursk region, Alexander Bogachev, was fired as a result of the meeting. The people met the news about his dismissal with applause.




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Newsweek: Yoon Stresses Domestic Structural Reform

[Politics] :
Newsweek reported that the biggest problem plaguing President Yoon Suk Yeol is not North Korea but domestic matters. In an interview with the U.S. weekly released on Friday, President Yoon emphasized the need for “structural reform” in the country.  Yoon said that the previous governments feared ...

[more...]




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Consultative Body on Medical Reform Begins without Opposition Party

[Politics] :
The ruling People Power Party has launched a consultative body with the government and some doctors’ groups, but without the participation of the main opposition party, a trainee doctors’ group or the country’s largest group of doctors.  The body held its inaugural meeting at the National Assembly on ...

[more...]




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Top Court Rules against Socialist Who Refused Military Duty

[Politics] :
The Supreme Court has ruled against a man who cited his socialist beliefs as grounds for objecting to military service.  In upholding a lower court decision to dismiss the man’s case against the state conscription agency, the top court said Oct. 25 that there had been no error in interpreting the legal ...

[more...]




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Foreign Ministry: N. Korea-US Dialogue Must Reflect S. Korea’s Position

[Politics] :
A senior foreign ministry official says if the incoming Donald Trump administration were to engage in dialogue with North Korea, it would be crucial to reflect South Korea’s position in the process of realizing the talks. The official made the remarks to reporters in Seoul on Tuesday, saying ...

[more...]




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Sino-US Decoupling Forecast to Intensify, Preference for US Interests to Expand under Trump Gov't

[Economy] :
Sino-U.S. decoupling is forecast to intensify and preference for U.S. interests to expand under the incoming Donald Trump administration. This outlook was put forth Wednesday at a seminar hosted by the Korea International Trade Association(KITA). Kyung Hee University Professor Seo Jung-kun pointed to a ...

[more...]




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Universal simulation of absorption effects for X-ray diffraction in reflection geometry

Analytical calculations of absorption corrections for X-ray powder diffraction experiments on non-ideal samples with surface roughness, porosity or absorption contrasts from multiple phases require complex mathematical models to represent their material distribution. In a computational approach to this problem, a practicable ray-tracing algorithm is formulated which is capable of simulating angle-dependent absorption corrections in reflection geometry for any given rasterized sample model. Single or multiphase systems with arbitrary surface roughness, porosity and spatial distribution of the phases in any combination can be modeled on a voxel grid by assigning respective values to each voxel. The absorption corrections are calculated by tracing the attenuation of X-rays along their individual paths via a modified shear-warp algorithm. The algorithm is presented in detail and the results of simulated absorption corrections on samples with various surface modulations are discussed in the context of published experimental results.




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Superstructure reflections in tilted perovskites

The superstructure spots that appear in diffraction patterns of tilted perovskites are well documented and easily calculated using crystallographic software. Here, by considering a distortion mode as a perturbation of the prototype perovskite structure, it is shown how the structure-factor equation yields Boolean conditions for the presence of superstructure reflections. This approach may have some advantages for the analysis of electron diffraction patterns of perovskites.




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Duality of spaces and the origin of integral reflection conditions

The reciprocal of a non-primitive unit cell is not a unit cell and the basis vectors do not correspond to cell lengths.




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Integrating machine learning interatomic potentials with hybrid reverse Monte Carlo structure refinements in RMCProfile

New software capabilities in RMCProfile allow researchers to study the structure of materials by combining machine learning interatomic potentials and reverse Monte Carlo.




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Multimodal reconstruction of TbCo thin-film structure with Bayesian analysis of polarized neutron reflectivity

For the first time, a multimodal reconstruction of a magnetic thin-film structure has been found using polarised neutron reflectivity. This has been achieved by implementing the Bayesian approach in combination with error correction based on the maximum likelihood method and instrument function optimization.




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Integrating machine learning interatomic potentials with hybrid reverse Monte Carlo structure refinements in RMCProfile

Structure refinement with reverse Monte Carlo (RMC) is a powerful tool for interpreting experimental diffraction data. To ensure that the under-constrained RMC algorithm yields reasonable results, the hybrid RMC approach applies interatomic potentials to obtain solutions that are both physically sensible and in agreement with experiment. To expand the range of materials that can be studied with hybrid RMC, we have implemented a new interatomic potential constraint in RMCProfile that grants flexibility to apply potentials supported by the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) molecular dynamics code. This includes machine learning interatomic potentials, which provide a pathway to applying hybrid RMC to materials without currently available interatomic potentials. To this end, we present a methodology to use RMC to train machine learning interatomic potentials for hybrid RMC applications.




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Duality of spaces and the origin of integral reflection conditions

The dualism between direct and reciprocal space is at the origin of well known relations between basis vectors in the two spaces. It is shown that when a coordinate system corresponding to a non-primitive unit cell is adopted, this dualism has to be handled with care. In particular, the reciprocal of a non-primitive unit cell is not a unit cell but a region in reciprocal space that does not represent a unit of repetition by translation. The basis vectors do not correspond to reciprocal-space cell lengths, contrary to what is stated even in the core CIF dictionary. The corresponding unit cell is a multiple of this region. The broken correspondence between basis vectors and unit cell is at the origin of the integral reflection conditions.




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Correlation of refractive index based and THz streaking arrival time tools for a hard X-ray free-electron laser

To fully exploit ultra-short X-ray pulse durations routinely available at X-ray free-electron lasers to follow out-of-equilibrium dynamics, inherent arrival time fluctuations of the X-ray pulse with an external perturbing laser pulse need to be measured. In this work, two methods of arrival time measurement were compared to measure the arrival time jitter of hard X-ray pulses. The methods were photoelectron streaking by a THz field and a transient refractive index change of a semiconductor. The methods were validated by shot-to-shot correction of a pump–probe transient reflectivity measurement. An ultimate shot-to-shot full width at half-maximum error between the devices of 19.2 ± 0.1 fs was measured.




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Sub-micrometre focusing of intense 100 keV X-rays with multilayer reflective optics

A high-flux sub-micrometre focusing system was constructed using multilayer focusing mirrors in Kirkpatrick–Baez geometry for 100 keV X-rays. The focusing mirror system had a wide bandwidth of 5% and a high peak reflectivity of 74%. Performance was evaluated at the undulator beamline BL05XU of SPring-8, which produced an intense 100 keV X-ray beam with a bandwidth of 1%. When the light source was focused directly in both vertical and horizontal directions, the beam size was measured to be 0.32 µm (V) × 5.3 µm (H) with a flux of 1 × 1012 photons s−1. However, when a limited horizontal slit was used to form a secondary source, the focusing beam size decreased to 0.25 µm (V) × 0.26 µm (H) with a flux of 6 × 1010 photons s−1. The 200 nm line and space patterns of a Siemens star chart made of tantalum were clearly resolved by the absorption contrast of the focused beam. This 100 keV focusing system is applicable to various fields of nondestructive analyses with sub-micrometre resolutions.




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Investigation of structural and reflective characteristics of short-period Mo/B4C multilayer X-ray mirrors

The results of a study of the structural and reflective characteristics of short-period multilayer X-ray mirrors based on Mo/B4C at wavelengths 1.54 Å, 9.89 Å and 17.59 Å are presented. The period of the samples varied in the range 8–35 Å. The average widths of the interfaces were ∼3.5 and 2.2 Å at one and the other boundaries, with a tendency for weak growth with any decrease in the period. The interlayer roughness was ∼1 Å. The research results indicate promising prospects for the use of multilayer Mo/B4C mirrors for synchrotron applications.




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Measuring magnetic hysteresis curves with polarized soft X-ray resonant reflectivity

Calculations and measurements of polarization-dependent soft X-ray scattering intensity are presented during a magnetic hysteresis cycle. It is confirmed that the dependence of the intensity on the magnetic moment can be linear, quadratic or a combination of both, depending on the polarization of the incident X-ray beam and the direction of the magnetic moment. With a linearly polarized beam, the scattered intensity will have a purely quadratic dependence on the magnetic moment when the magnetic moment is parallel to the scattering plane. However, with the magnetic moment perpendicular to the scattering plane, there is also a linear component. This means that, when measuring the hysteresis with linear polarization during a hysteresis cycle, the intensity will be an even function of the applied field when the change in the magnetic moment (and field) is confined within the scattering plane but becomes more complicated when the magnetic moment is out of the scattering plane. Furthermore, with circular polarization, the dependence of the scattered intensity on the moment is a combination of linear and quadratic. With the moment parallel to the scattering plane, the linear component changes with the helicity of the incident beam. Surprisingly, in stark contrast to absorption studies, even when the magnetic moment is perpendicular to the scattering plane there is still a dependence on the moment with a linear component. This linear component is completely independent of the helicity of the beam, meaning that the hysteresis loops will not be inverted with helicity.




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Increased spatial coherence length from an asymmetric crystal reflection at grazing exit

Coherent X-ray imaging is an active field at synchrotron sources. The images rely on the available coherent flux over a limited field of view. At many synchrotron beamlines a double-crystal monochromator (DCM) is employed in a standard nondispersive arrangement. For coherent diffraction imaging it is advantageous to increase the available field of view by increasing the spatial coherence length (SCL) of a beam exiting such a DCM. Here, Talbot interferometry data together with ray-tracing simulations for a (+ − − +) four-reflection experimental arrangement are presented, wherein the first two reflections are in the DCM and the final fourth reflection is asymmetric at grazing exit. Analyses of the interferometry data combined with the simulations show that compared with the beam exiting the DCM a gain of 76% in the SCL was achieved, albeit with a factor of 20 reduction in flux density, which may not be a severe penalty at a synchrotron beamline. Previous efforts reported in the literature to increase the SCL that employed asymmetric crystal diffraction at grazing incidence are also discussed. A much reduced SCL is found presently in simulations wherein the same asymmetric crystal is set for grazing incidence instead of grazing exit. In addition, the present study is compared and contrasted with two other means of increasing the SCL. These are (i) focusing the beam onto an aperture to act as a secondary source, and (ii) allowing the beam to propagate in vacuum an additional distance along the beamline.




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RefXAS: an open access database of X-ray absorption spectra

Under DAPHNE4NFDI, the X-ray absorption spectroscopy (XAS) reference database, RefXAS, has been set up. For this purpose, we developed a method to enable users to submit a raw dataset, with its associated metadata, via a dedicated website for inclusion in the database. Implementation of the database includes an upload of metadata to the scientific catalogue and an upload of files via object storage, with automated query capabilities through a web server and visualization of the data and files. Based on the mode of measurements, quality criteria have been formulated for the automated check of any uploaded data. In the present work, the significant metadata fields for reusability, as well as reproducibility of results (FAIR data principles), are discussed. Quality criteria for the data uploaded to the database have been formulated and assessed. Moreover, the usability and interoperability of available XAS data/file formats have been explored. The first version of the RefXAS database prototype is presented, which features a human verification procedure, currently being tested with a new user interface designed specifically for curators; a user-friendly landing page; a full list of datasets; advanced search capabilities; a streamlined upload process; and, finally, a server-side automatic authentication and (meta-) data storage via MongoDB, PostgreSQL and (data-) files via relevant APIs.




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TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic mol­ecules

3D electron diffraction (3D ED), or microcrystal electron diffraction (MicroED), has become an alternative technique for determining the high-resolution crystal structures of compounds from sub-micron-sized crystals. Here, we considered l-alanine, α-glycine and urea, which are known to form good-quality crystals, and collected high-resolution 3D ED data on our in-house TEM instrument. In this study, we present a comparison of independent atom model (IAM) and transferable aspherical atom model (TAAM) kinematical refinement against experimental and simulated data. TAAM refinement on both experimental and simulated data clearly improves the model fitting statistics (R factors and residual electrostatic potential) compared to IAM refinement. This shows that TAAM better represents the experimental electrostatic potential of organic crystals than IAM. Furthermore, we compared the geometrical parameters and atomic displacement parameters (ADPs) resulting from the experimental refinements with the simulated refinements, with the periodic density functional theory (DFT) calculations and with published X-ray and neutron crystal structures. The TAAM refinements on the 3D ED data did not improve the accuracy of the bond lengths between the non-H atoms. The experimental 3D ED data provided more accurate H-atom positions than the IAM refinements on the X-ray diffraction data. The IAM refinements against 3D ED data had a tendency to lead to slightly longer X—H bond lengths than TAAM, but the difference was statistically insignificant. Atomic displacement parameters were too large by tens of percent for l-alanine and α-glycine. Most probably, other unmodelled effects were causing this behaviour, such as radiation damage or dynamical scattering.




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Advanced exploitation of unmerged reflection data during processing and refinement with autoPROC and BUSTER

The validation of structural models obtained by macromolecular X-ray crystallography against experimental diffraction data, whether before deposition into the PDB or after, is typically carried out exclusively against the merged data that are eventually archived along with the atomic coordinates. It is shown here that the availability of unmerged reflection data enables valuable additional analyses to be performed that yield improvements in the final models, and tools are presented to implement them, together with examples of the results to which they give access. The first example is the automatic identification and removal of image ranges affected by loss of crystal centering or by excessive decay of the diffraction pattern as a result of radiation damage. The second example is the `reflection-auditing' process, whereby individual merged data items showing especially poor agreement with model predictions during refinement are investigated thanks to the specific metadata (such as image number and detector position) that are available for the corresponding unmerged data, potentially revealing previously undiagnosed instrumental, experimental or processing problems. The third example is the calculation of so-called F(early) − F(late) maps from carefully selected subsets of unmerged amplitude data, which can not only highlight the location and extent of radiation damage but can also provide guidance towards suitable fine-grained parametrizations to model the localized effects of such damage.