Crystallization and In Situ Room Temperature Data Collection Using the Crystallization Facility at Harwell and Beamline VMXi, Diamond Light Source.

Protocols for robotic protein crystallization using the Crystallization Facility at Harwell and in situ room temperature data collection from crystallization plates at Diamond Light Source beamline VMXi are described. This approach enables high-quality room-temperature crystal structures to be determined from multiple crystals in a straightforward manner and provides very rapid feedback on the results of crystallization trials as well as enabling serial crystallography. The value of room temperature structures in understanding protein structure, ligand binding, and dynamics is becoming increasingly recognized in the structural biology community. This pipeline is accessible to users from all over the world with several available modes of access. Crystallization experiments that are set up can be imaged and viewed remotely with crystals identified automatically using a machine learning tool. Data are measured in a queue-based system with up to 60° rotation datasets from user-selected crystals in a plate. Data from all the crystals within a particular well or sample group are automatically merged using xia2.multiplex with the outputs straightforwardly accessed via a web browser interface.

Efficient in situ screening of and data collection from microcrystals in crystallization plates.

A considerable bottleneck in serial crystallography at XFEL and synchrotron sources is the efficient production of large quantities of homogenous, well diffracting microcrystals. Efficient high-throughput screening of batch-grown microcrystals and the determination of ground-state structures from different conditions is thus of considerable value in the early stages of a project. Here, a highly sample-efficient methodology to measure serial crystallography data from microcrystals by raster scanning within standard in situ 96-well crystallization plates is described. Structures were determined from very small quantities of microcrystal suspension and the results were compared with those from other sample-delivery methods. The analysis of a two-dimensional batch crystallization screen using this method is also described as a useful guide for further optimization and the selection of appropriate conditions for scaling up microcrystallization.

CX-ASAP: a high-throughput tool for the serial refinement and analysis of crystallographic data collected under varying conditions.

CX-ASAP is a new open-source software project designed to greatly reduce the time required to analyse crystallographic data collected under varying conditions. Scripted in Python3, CX-ASAP can automatically refine, finalize and analyse data collections with wide-ranging temperatures, pressures etc. This is achieved using a reference structure, allowing for quick identification of problems, phase changes and even model comparison. The modular design means that new features and customized scripts can be easily added, tailoring the capabilities to the specific needs of the user. It is envisioned that CX-ASAP will help to close the growing gap between fast collection times and slow data finalization.

Crystals of Aliphatic Derivatives of [Cu(acac)2 ] have Distinct Atomic-Scale Mechanisms of Bending.

Molecular crystals displaying elastic flexibility have important applications in the fields of optoelectronics and nanophotonic technologies. Understanding the mechanisms by which these materials bend is critical to the design of future materials incorporating these properties. Based on the known elastic properties of bis(acetylacetonato)copper(II), a series of 14 aliphatic derivatives are synthesized and crystallized. All those which grew in a needle morphology display noticeable elasticity, with 1D chains of π-stacked molecules parallel to the long metric length of the crystal a consistent crystallographic feature. Crystallographic mapping is used to measure the mechanism of elasticity at an atomic-scale. Symmetric derivatives with ethyl and propyl side chains are found to have different mechanisms of elasticity, which are further distinguished from the previously reported mechanism of bis(acetylacetonato)copper(II). While crystals of bis(acetylacetonato)copper(II) are known to bend elastically via a molecular rotation mechanism, the elasticity of the compounds presented is facilitated by expansion of their π-stacking interactions.

Plastic Deformation in a Molecular Crystal Enables a Piezoresistive Response.

Organic materials are promising candidates for the development of efficient sensors for many medicinal and materials science applications. Single crystals of a small molecule, 4-trifluoromethyl phenyl isothiocyanate (4CFNCS), exhibit plastic deformation when bent, twisted, or coiled. Synchrotron micro-focus X-ray diffraction mapping of the bent region of the crystal confirms the mechanism of deformation. The crystals are incorporated into a flexible piezoresistive sensor using a composite constituting PEDOT: PSS/4CFNCS, which shows an impressive performance at high-pressure ranges (sensitivity 0.08 kPa-1 above 44 kPa).

Energy drink expectancies among college students.

ObjectiveSince the late '90 s, energy drink consumption has increased. The purpose of this investigation was to examine energy drink expectancies of college students. Participants: The university registrar randomly selected fifty university classes to be surveyed. Methods: A cross-sectional research design was used to assess the prevalence of energy drink consumption and energy drink expectancies. Binary logistic regression analyses were conducted to ascertain which expectancies explained energy drink consumption. Results: The expectancy factors of 1,246 participants accounted for 25.8% of the variance in past 30-day energy drink consumption. Energy enhancement, anxiety/negative physical effects, withdrawal, and appetite suppression were each found to be significantly related to energy drink consumption. Conclusions: Energy enhancement and anxiety/negative effects were the strongest predictors of energy drink consumption among college students. The results from this study can be used to design interventions to challenge erroneous expectancies and reinforce others that promote moderation or abstinence.

Elastically flexible molecular crystals.

The discovery of molecular single crystals that display interesting elastic behaviour has generated excitement regarding their potential applications as it has upended the common perception of crystals as brittle objects. In order to design new functional materials based on molecular crystals, a comprehensive understanding of how these materials respond to deformation on a molecular-level is required. An introduction to the underlying mechanical theory and how it may be applied to single crystals is provided, along with a comprehensive discussion on how these mechanical properties can be characterised. While this field has already presented a large number of elastically flexible crystals, there is a lack of detailed mechanical characterisation data and some contention regarding the atomic-scale mechanism of elasticity. Due to the discrepancies and contradictions between theories proposed in the literature, it is not yet understood why some crystals are elastic while others shatter under applied force. To dispel ambiguity and guide future research, a set of criteria are proposed to define an elastically flexible crystal, so that these materials may find applications among future technologies.

The mechanism of bending in a plastically flexible crystal.

Mechanically adaptable molecular crystals have potential applications in flexible smart materials and devices. Here, we report the mechanism of plastic deformation in single crystals of a small organic molecule (N-(4-ethynylphenyl)-3-fluoro-4-(trifluoromethyl)benzamide) that can be repeatedly irreversibly bent and returned to its original shape without concomitant delamination or loss of integrity. Along with the quantification of the crystals' local and bulk mechanical properties (hardness, indentation modulus and Young's modulus), micro-focus synchrotron X-ray diffraction mapping show that upon deformation, molecular layers lined with trifluoromethyl groups cooperatively slip past one another resulting in their impressive plastic malleability.

'Surely you're not still breastfeeding': a qualitative exploration of women's experiences of breastfeeding beyond infancy in the UK.

OBJECTIVES: To explore women's experiences of breastfeeding beyond infancy (>1 year). Understanding these experiences, including the motivators, enablers and barriers faced, may help inform future strategies to support and facilitate mothers to breastfeed for an optimal duration. DESIGN: An exploratory qualitative study using an interpretive approach. Nineteen semistructured interviews were conducted (in person, via phone or Skype), transcribed and thematically analysed using the framework method. SETTING: Participants drawn from across the UK through online breastfeeding support groups. PARTICIPANTS: Maximum variation sample of women currently breastfeeding a child older than 1 year, or who had done so in the previous 5 years. Participants were included if over 18, able to speak English at conversational level and resident in the UK. RESULTS: The findings offer insights into the challenges faced by women breastfeeding older children, including perceived social and cultural barriers. Three core themes were interpreted: (1) parenting philosophy; (2) breastfeeding beliefs; (3) transition from babyhood to toddlerhood. Women had not intended to breastfeed beyond infancy prior to delivery, but developed a 'child-led' approach to parenting and internalised strong beliefs that breastfeeding is the biological norm. Women perceived a negative shift in approval for continued breastfeeding as their child transitioned from 'baby' to 'toddler'. This compelled woman to conceal breastfeeding and fostered a reluctance to seek advice from healthcare professionals. Mothers reported feeling pressured to breastfeed when their babies were young, but discouraged as children grew. They identified best with the term 'natural-term breastfeeding'. CONCLUSIONS: This study suggests that providing antenatal education regarding biological weaning ages and promotion of guidelines for optimum breastfeeding duration may encourage more women to breastfeed for longer. Promoting the concept of natural-term breastfeeding to mothers, and healthcare professionals, employers and the public is necessary to normalise and encourage acceptance of breastfeeding beyond infancy.

Psychiatric residency directors' perceptions of firearm access by the mentally ill in the United States.

Firearms injuries place a unique burden on America in terms of lives lost (31,000/year), disability (70,000 nonfatal injuries/year), and economic costs ($174 billion in 2010). The purpose of this study was to examine psychiatric residency directors' perceptions of firearm access issues of the mentally ill. In late Fall 2012 and early Spring of 2013, a three-wave mailing was used to survey the membership of the American Association of Directors of Psychiatric Residency Training (N = 129). Due to the homogenous small sample size descriptive statistics were calculated to describe the responses. A total of 72 (56 %) directors responded. Almost 1 in 4 (23.6 %) thought that access to firearms by the seriously mentally ill should not be prohibited. The majority (91.7 %) supported closing the background check loophole. The majority (54.2 %) also believed that singling out the mentally ill as a group of "banned purchasers" adds to the stigma of the mentally ill (54.2 %) but a plurality (44.4 %) did not believe reporting the mentally ill to authorities would result in the mentally ill avoiding treatment. The current method of reducing access by the mentally ill to firearms is perceived by psychiatric residency directors as ineffective and burdensome to the mentally ill.

A comparison of lesbian, bisexual, and heterosexual female college undergraduate students on selected reproductive health screenings and sexual behaviors.

BACKGROUND: The purpose of this study was to compare lesbian, bisexual, and heterosexual college undergraduate women on selected reproductive health screenings. Associations between sexual orientation and preventive health screenings and sexual behaviors were made to determine if differences existed between the groups. METHODS: The study was a secondary analysis of three semesters of the American College Health Association's National College Health Assessment-II. FINDINGS: Bisexuals were 1.1 times as likely as heterosexuals to have a gynecological examination and perform a breast self-examination (BSE), and 1.5 times as likely to have an HIV test. Bisexuals also were 1.5 times as likely as lesbians to have a gynecological examination, 1.2 times as likely to perform BSE, and 1.4 times as likely to have an HIV test. Lesbians were 0.70 times as likely as heterosexuals to have a gynecological examination, but no different in BSE or HIV testing. Bisexuals were more likely to have anal intercourse than heterosexuals or lesbians (p < .001). Bisexuals were less likely to use condoms than heterosexuals for vaginal intercourse but more likely to use them for anal intercourse (p < .001). Most of the women (90%) used no barrier protection for oral sex. Bivariate tests found associations between sexual orientation and each of the preventive screenings and that those with more partners screened more frequently. CONCLUSIONS: Health educators should attend to the unique needs of each sexual orientation group when presenting sexual health information to college women. Health care providers should undergo diversity and sensitivity training to work more effectively with these groups.

State legislators' support for evidence-based obesity reduction policies.

OBJECTIVE: This study aimed to gauge state legislators' level of support for evidence-based obesity reduction policies. METHODS: A list of 17 potential obesity reduction measures was sent via a valid and reliable survey questionnaire to a random sample of 800 state legislators from all 50 United States in 2011. Legislators were asked to rate their support for each measure on a three-point Likert-type scale. RESULTS: There were 250 questionnaires returned. Chi-square tests revealed no significant differences between respondents and non-respondents by sex, political affiliation, or chamber designation. Respondents were approximately evenly split between Republicans (n=117) and Democrats (n=122). Overall, public school and community-based measures were supported at approximately the same levels. Linear regression revealed that political affiliation, race, and perceiving obesity as a serious societal problem were significant predictors of legislator support for obesity reduction policies. Legislator body mass index, level of education, and geographic location were not significant predictors of support. CONCLUSIONS: Public health advocates interested in promoting obesity prevention legislation at the state level are most likely to find support among non-white female Democratic legislators regardless of their BMI who perceive obesity to be a serious societal problem.

Early stage breast cancer and its association with diet and exercise-related perceptions and behaviors to prevent recurrence.

BACKGROUND: The favorable prognosis for early stage breast cancer survivors may be a reason for the minimal research regarding their quality of life. Prior research has observed more long-term weight gain among early stage survivors compared to cancer-free women of a similar age. It would be useful to study survivors' perceptions and reported behaviors regarding diet and exercise to see if there is a correlation with previous studies. METHODS: A sample of 700 breast cancer survivors from Ohio and Michigan was randomly selected from the Northwest Ohio affiliate of the Susan G. Komen For the Cure mailing list and sent a survey for completion. RESULTS: 389 survivors completed the survey and among Stage 1 (50/197 = 25.4%) and Stage 2 survivors (24/105 = 22.9%), a small proportion had a positive correlation between self-reported dietary behaviors and their perceived benefits of eating fruits and vegetables. Similar correlations were observed between their self-reported exercise behaviors and their perceived benefits of exercise (Stage 1: 36/197 = 18.3%, Stage 2: 18/105 = 17.1%). CONCLUSIONS: Regardless of stage, a small proportion of survivors' self-reported dietary and exercise behaviors match their perceived benefits of diet and exercise. Factors such as access, motivation, and lack of co-morbidities among early stage survivors may prevent them from living healthier post-diagnosis. More thorough dietary and clinical measurements will provide greater certainty. Thus, innovative, sustainable programs must be accessible and provide motivation and social support from family, friends, and other survivors to truly improve quality of life.

Firearm anticipatory guidance training in psychiatric residency programs.

OBJECTIVE: Most suicides (60%) are committed with firearms, and most (80%) of individuals attempting suicide meet diagnostic criteria for mental illness. This study assessed the prevalence of firearm injury prevention training in psychiatric residency programs. METHODS: A three-wave mail survey was sent to the directors of 179 psychiatric residency programs. Outcome measures were the portion of programs offering training in anticipatory guidance for firearms safety, the content of training if offered, and the perceived benefits and barriers to providing such training. RESULTS: A total of 115 directors responded, a response rate of 64%. The vast majority (79%) reported they had not seriously thought about providing firearm injury prevention training. However, more than half (55%) reported that they routinely screened patients for firearm ownership. The directors perceived more benefits than barriers to offering such training. Additionally, the majority (62%) thought APA should provide curriculum guidelines regarding firearm injury prevention training. CONCLUSION: Psychiatrists are uniquely positioned for helping to prevent firearm suicides and homicides among the mentally ill. However, psychiatric residency programs are inadequately training residents and thereby keeping them from maximizing their roles as mental health professionals. Leadership is needed by APA to help reduce firearm violence in the United States.

Analysis of the relationship between diet and exercise beliefs and actual behaviors among breast cancer survivors in northwest ohio.

INTRODUCTION: Studies have shown that a diet high in fruit and vegetable intake, as well as a routine including daily exercise or physical activity, can independently affect relapse rates and survivorship in breast cancer patients. Fruits and vegetables contain powerful anti-oxidant molecules, capable of preventing tumor formation and proliferation. Exercise can lower circulating levels of estrogen, the female hormone responsible for tumor proliferation in the estrogen-sensitive form of the disease. The most beneficial results have been shown in women who exercise and consume a diet rich in fruits and vegetables. We studied the attitudes towards and behaviors related to fruit and vegetable intake and exercise in a cohort of breast cancer survivors in northwest Ohio. MATERIALS AND METHODS: Data were gathered from a survey sent out by the Northwest Ohio Branch of the Susan G. Komen For the Cure Foundation. We assessed and evaluated survivors' self-reported beliefs, attitudes, and behaviors regarding exercise and fruit and vegetable intake. RESULTS: Nearly half of the survivors (46.5%) reported being unsure or in disagreement with the statement "Eating at least 5 servings of fruits and/or vegetables per day will reduce the risk of breast cancer recurrence." Only 46.8% of those in agreement with the previous statement actually report eating at least 5 fruits and/or vegetables per day. With respect to exercise, 32.9% reported being unsure or in disagreement with the statement "Engaging in regular physical activity will reduce the risk of breast cancer recurrence." Only 68.5% of those in agreement with the previous statement report any physical activity in the past 30 days. CONCLUSIONS: Many breast cancer survivors do not appear to be aware of the benefits of diet and exercise. Further, a large proportion of those who are aware of the benefits do not adapt a healthy diet and exercise as part of their lifestyle. A majority of these survivors see a primary care physician, which we believe is the best venue to bridge this education gap. It is apparent by the pattern our data shows that more needs to be done to educate breast cancer survivors about the benefits of exercise and fruit and vegetable intake. Steps need to be taken to ensure that those who are educated also remain motivated to engage in a healthy lifestyle with the hopes of avoiding breast cancer recurrence.

Psychiatrists' practices and perceptions regarding anticipatory guidance on firearms.

BACKGROUND: Most suicides (60%) and homicides (67%) are committed with firearms. Additionally, 90% of homicide offenders and 80% of individuals reporting suicide behaviors meet diagnostic criteria for mental illness. Medical society guidelines support the counseling of patients regarding firearms. This study assessed psychiatrists' anticipatory guidance on firearms and their perceived roles on this topic. METHOD: A four-wave mail survey of adult psychiatrists in Ohio was conducted and analyzed. The outcome measures were the portion of psychiatrists involved in anticipatory guidance on firearm safety issues and their self-efficacy and perceived barriers regarding firearm counseling. RESULTS: Two hundred and five psychiatrists of a possible 340 (60%) responded. Almost half (45%) had never thought seriously about discussing firearm safety issues with patients. They perceived firearm safety issues to be much greater (32%) or slightly greater (37%) for mental health patients than for the general population. Psychiatrists with high efficacy expectations were twice as likely (56.5% vs 28.0%) as those with low efficacy expectations to provide firearm anticipatory guidance. Those who counseled their patients were 15 times more likely to have high outcome expectations compared to those who did not counsel their patients (93.7% vs 6.3%, respectively). CONCLUSIONS: When psychiatrists are provided with firearm information, they were significantly more likely to be involved in anticipatory guidance regarding firearms. This implies that professional societies and journals should attempt to increase the information they provide to their members regarding this topic. Psychiatrists may be in a unique position to help reduce firearm morbidity and mortality for mentally ill patients.

Elementary school teachers' involvement in firearm safety education.

This national study assessed elementary school teachers' (n = 352) firearm safety education activities and perceptions using a 3-wave mailing survey. One percent of the teachers reported receiving undergraduate training regarding firearm safety. Yet, 12% claimed to be well prepared or very well prepared to teach firearm safety. Most teachers had high perceived self-efficacy regarding teaching firearm safety and perceived firearm safety education as important. Ten percent were currently teaching firearm safety. Teachers perceived 3 main barriers to teaching firearm safety: not enough expertise (66%), not sure what topics should be taught (58%), and not enough time to include firearm safety in the curriculum (54%). About one third (35%) desired further information regarding teaching firearm safety.

Factors associated with state variations in homicide, suicide, and unintentional firearm deaths.

This study examined the relationship of 16 variables with homicide, suicide, and unintentional firearm deaths. This cross-sectional analysis, using adjusted partial correlation coefficients, found that state-level firearm homicide rates significantly varied by the prevalence of firearms and by percent of the population which was African American. Whereas, state-level variations in firearm suicide mortality significantly varied by firearm prevalence, per capita alcohol consumption, percent of the population which was African American, and level of urbanization. None of the variables were significantly (p < or = .05) related to state-level variations in unintentional firearm mortality. Furthermore, state gun laws had only a limited effect on firearm-related homicide deaths. Although the current study cannot determine causation, firearm mortality in its various forms is most commonly related to the prevalence of firearms and the percent of the population that is African American.

Congressional voting behavior on firearm control legislation: 1993-2000.

Firearm morbidity and mortality place an enormous burden on the health care enterprise and society at large. Recent research has shown strong public support for strategies to regulate firearms yet effective federal legislation to control the types of firearms sold, conditions of sale and purchase, limitation in transportation and storage, and responsibility for use of personally owned firearms has been limited. Thus the purpose of this study was to evaluate the relationship between Congressional voting on firearm control legislation and the following: political affiliation, military service, geographic location of representation, education level, sex, and gun rights and gun control contributions. This was accomplished using a retrospective assessment of Congressional voting records from the 103rd-106th Congresses (1993-2000) regarding firearm control legislation. The study found that $6,270,553 was donated to members of Congress, $5,394,049 to members of the House and $876,504 to members of the Senate by groups concerned with firearm legislation. In the House, males (Odds Ratio [OR], 3.87), Republicans (OR, 13), those from the South (OR, 5), and those who received gun rights funds (OR, 13 to 203, depending on level of donations) were more likely to vote pro gun rights. In the Senate, support for gun rights occurred more often for those from the West (OR, 3.56), Republicans (OR, 130.50), or those who had received gun rights donations (OR, 28.00). This study has found a strong and consistent relationship between a Congressional member's position on firearm legislation and the amount of money received, political affiliation, and geographic location of representation.