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Sample records for acta cryst e68

  1. Recent developments in CrystFEL 1

    PubMed Central

    White, Thomas A.; Mariani, Valerio; Brehm, Wolfgang; Yefanov, Oleksandr; Barty, Anton; Beyerlein, Kenneth R.; Chervinskii, Fedor; Galli, Lorenzo; Gati, Cornelius; Nakane, Takanori; Tolstikova, Alexandra; Yamashita, Keitaro; Yoon, Chun Hong; Diederichs, Kay; Chapman, Henry N.

    2016-01-01

    CrystFEL is a suite of programs for processing data from ‘serial crystallography’ experiments, which are usually performed using X-ray free-electron lasers (FELs) but also increasingly with other X-ray sources. The CrystFEL software suite has been under development since 2009, just before the first hard FEL experiments were performed, and has been significantly updated and improved since then. This article describes the most important improvements which have been made to CrystFEL since the first release version. These changes include the addition of new programs to the suite, the ability to resolve ‘indexing ambiguities’ and several ways to improve the quality of the integrated data by more accurately modelling the underlying diffraction physics. PMID:27047311

  2. Acta Genetica Sinica (Selected Articles),

    DTIC Science & Technology

    1986-04-04

    0879-8SF/ /3 N IT 0󈧬 112. MIRCK L~~Nj~ %. *- - - - - - - - -I.. * .. - II , I FTD-ID(RS)T-0879-85 oM FOREIGN TECHNOLOGY DIVISION ACTA GENETICA SINICA...34 ’ ° ° ° !4 :A.. it.i FTD- ID(RS)T-0879-85 HUMAN TRANSLATION FTD-ID(RS)T-0879-85 4 April 1986 MICROFICHE NR: FTD-86-C-001691 ACTA GENETICA SINICA...merged into this translation were extracted from the best quality copy available. •i 12 (2): 93-101, 1985 Yichuan Xuebao (Acta Genetica Sinica) Genetic

  3. ACTA Technology Presents EPA with Patent Copy

    EPA Pesticide Factsheets

    US EPA SBIR awardee, ACTA Technology, presented James H. Johnson, Director of the US EPA National Center for Environmental Research, and April Richards, Program Manager of the US EPA's SBIR Program, with a copy of their Red Ribbon patent.

  4. [The thirty years of Acta Genetica Sinica].

    PubMed

    Li, Shao-Wu; Zhou, Su; Xue, Yong-Biao; Zhu, Li-Huang

    2003-04-01

    Acta Genetica Sinica (AGS) is sponsored by the Genetics Society of China and the Institute of Genetics and Developmental Biology of Chinese Academy of Sciences, and is published by Science Press. The journal is a leading national academic periodical and one of the Chinese key periodicals of natural sciences. Currently, AGS is being indexed by several well-known domestic and international indexing systems, such as the American Chemical Digest (CA), BIOSIS database, Biological Digest (BA), Medical Index and Russian Digest (P [symbol: see text]). Papers in the areas of genetics, developmental biology, cell molecular biology and evolution are regularly published by AGS.

  5. 50th Anniversary of Acta stomatologica Croatica

    PubMed Central

    2016-01-01

    Summary Acta stomatologica Croatisa (ASCRO) is scientific-professional magazine whose first issue was published back in 1966. Ever since the magazine publishers were the School of Dental Medicine of the University of Zagreb and the Croatian Dental Association of the Croatian Medical Association. Over the past fifty years two hundred regular editions were pubslihed along with three additions. The magazine has been internationally indexed and it was granted the DOI number. In this way by means of CrossCheck possible plagiarisms are being checked which aims at obtaining originality of the published results. Another peculiarity of ASCRO is bilingualism throughout the whole edition, international recognizability, open source and tradition based on sound foundations. PMID:27688420

  6. Comment on "Experimental study of the orientation dependence of indium incorporation in GaInN" [J. Cryst. Growth 433 (2016) 7-12

    NASA Astrophysics Data System (ADS)

    Monavarian, Morteza

    2016-07-01

    The authors of the title paper (J. Cryst. Growth 433 (2016) 7-12) reported on experimental comparison of indium incorporation efficiency in wide variety of orientations tilted from the basal plane toward a-plane (a-family planes) or m-plane (m-family planes) and some mixed planes. Despite a good investigation and useful information reported in this manuscript, some points of criticism, concerning the inclination angle calculations, optical characterizations of the layers, and the final conclusions are highlighted in this comment to consider.

  7. Entering the 60th year of Acta Astronautica

    NASA Astrophysics Data System (ADS)

    Chang, Yi-Wei; Chern, Jeng-Shing; Marec, Jean-Pierre

    2014-04-01

    The Acta Astronautica Journal was firstly published in 1955 as the official Journal of the International Astronautical Federation (IAF) with the title Astronautica Acta. It is entering its 60th year in 2014. In 1962, the Astronautica Acta became the official Journal of the International Academy of Astronautics (IAA) established in 1960. A total of 18 volumes had been published from 1955 to 1973 under the leadership of three Editor-in-Chiefs: F. Hecht, Theodore von Karman, and Martin Summerfield. In 1974, A.K. Oppenheim became the new Editor-in-Chief and several evolved changes were performed including change of the title to Acta Astronautica (for grammatical correctness), cover page change, and format change. From 1974 to 2010, another three Editor-in-Chiefs led the journal with 67 volumes published. They were A.K. Oppenheim, Jean-Pierre Marec, and Rupert Gerzer. The current Editor-in-Chief Jeng-Shing Chern (Rock) took over the job from 2011. Total pages and articles published in 2012 are 3586 and 356, respectively. Currently, the Acta Astronautica Editorial Board consists of one Editor-in-Chief, 15 Co-Editors, one Managing Editor and one Honorary Editor-in-Chief (Jean-Pierre Marec). After 59 years, the Acta Astronautica has become a well-known journal worldwide. Its current rank and impact factor are 7/63 and 0.701, respectively. This paper presents some of the details as well as new strategies and steps. In particular, supports from the IAA Academicians are mandatory and most welcome.

  8. Elsevier/Spectrochimica Acta Atomic Spectroscopy Award 2014

    NASA Astrophysics Data System (ADS)

    Omenetto, Nicolo'; de Loos, Greet

    2016-03-01

    This is to announce the 2014 Elsevier/Spectrochimica Acta Award, the annual award honoring the most significant article(s) published in a volume. Elsevier makes this award on behalf of Spectrochimica Acta, Part B, to encourage the publication of top articles in this journal. All papers published during one year are considered for this award and the Editorial Advisory Board and the Guest Editor(s) of the special issue(s) are responsible for the selection. The award consists of a monetary prize of 1000 together with a presentation certificate.

  9. Elsevier/Spectrochimica Acta atomic spectroscopy award 2015

    NASA Astrophysics Data System (ADS)

    Omenetto, Nicolo; de Loos-Vollebregt, Margaretha

    2016-12-01

    This is to announce the 2015 Elsevier/Spectrochimica Acta award, the annual award honoring the most significant article(s) published in a volume. Elsevier makes this award on behalf of Spectrochimica Acta, Part B, to encourage the publication of top articles in this journal. All papers published during one year are considered for this award and the Editorial Advisory Board and the Guest Editor(s) of the special issue(s) are responsible for the selection. The award consists of a monetary prize of 1000 together with a presentation certificate.

  10. Elsevier/Spectrochimica Acta Atomic Spectroscopy Award 2013

    NASA Astrophysics Data System (ADS)

    Omenetto, Nicolo'; de Loos, Greet

    2015-01-01

    This is to announce the 2013 Elsevier/Spectrochimica Acta Award, the annual award honoring the most significant article(s) published in a volume. Elsevier makes this award on behalf of Spectrochimica Acta, Part B, to encourage the publication of top articles in this journal. All papers published during one year are considered for this award and the Editorial Advisory Board and the Guest Editor(s) of the special issue(s) are responsible for the selection. The award consists of a monetary prize of 1000 together with a presentation certificate.

  11. Advertising in Actas Dermosifiliográficas, 1909-1939.

    PubMed

    Díaz-Díaz, R M

    2014-05-01

    We review advertisements published in the journal Actas Dermosifiliográficas between 1909 and 1939. Treatments for sexually transmitted diseases were advertised with particular frequency, and they offer a case in point that exemplifies the close relationship between the pharmaceutical industry and medical journals.

  12. Aortic Disease Presentation and Outcome Associated with ACTA2 mutations

    PubMed Central

    Regalado, Ellen S.; Guo, Dongchuan; Prakash, Siddharth; Bensend, Tracy A.; Flynn, Kelly; Estrera, Anthony; Safi, Hazim; Liang, David; Hyland, James; Child, Anne; Arno, Gavin; Boileau, Catherine; Jondeau, Guillaume; Braverman, Alan; Moran, Rocio; Morisaki, Takayuki; Morisaki, Hiroko; Consortium, Montalcino Aortic; Pyeritz, Reed; Coselli, Joseph; LeMaire, Scott; Milewicz, Dianna M.

    2015-01-01

    Background ACTA2 mutations are the major cause of familial thoracic aortic aneurysms and dissections. We sought to characterize these aortic diseases in a large case series of individuals with ACTA2 mutations. Methods and Results Aortic disease, management, and outcome associated with the first aortic event (aortic dissection or aneurysm repair) were abstracted from the medical records of 277 individuals with 41 various ACTA2 mutations. Aortic events occurred in 48% of these individuals, with the vast majority presenting with thoracic aortic dissections (88%) associated with 25% mortality. Type A dissections were more common than type B dissections (54% versus 21%), but the median age of onset of type B dissections was significantly younger than type A dissections (27 years, IQR 18–41 versus 36 years, IQR 26–45). Only 12% of aortic events were repair of ascending aortic aneurysms, which variably involved the aortic root, ascending aorta and aortic arch. Overall cumulative risk of an aortic event at age 85 years was 0.76 (95% CI 0.64, 0.86). After adjustment for intra-familial correlation, gender and race, mutations disrupting p.R179 and p.R258 were associated with significantly increased risk for aortic events, whereas p.R185Q and p.R118Q mutations showed significantly lower risk of aortic events compared to other mutations. Conclusions ACTA2 mutations are associated with high risk of presentation with an acute aortic dissection. The lifetime risk for an aortic event is only 76%, suggesting that additional environmental or genetic factors play a role in expression of aortic disease in individuals with ACTA2 mutations. PMID:25759435

  13. Cerebral arteriopathy associated with Arg179His ACTA2 mutation

    PubMed Central

    Amans, Matthew R; Stout, Charles; Fox, Christine; Narvid, Jared; Hetts, Steven W; Cooke, Daniel L; Higashida, Randall T; Dowd, Christopher F; McSwain, Hugh; Halbach, Van V

    2013-01-01

    ACTA2 mutations have recently been shown to cause a multisystem smooth muscle dysfunction syndrome that may result in pediatric stroke. We report a case of ACTA2 mutation in a 3-year-old girl presenting with acute ischemic stroke and provide high resolution imaging of the cerebral arteries demonstrating novel findings of multiple tiny aneurysms (particularly in the posterior circulation), as well as the more characteristic imaging phenotype of straightened and narrowed proximal intracranial vessels, dilated cervical vessels and occlusion of the M1 MCA segment without lenticulostriate collateral formation. This newly identified disease should be added to the differential diagnosis of pediatric stroke and cerebral vasculopathy. Neuroradiologists, interventionalists, surgeons and neurologists should become familiar with this rare disease and its clinical sequelae. PMID:24293535

  14. Cardiac α-actin over-expression therapy in dominant ACTA1 disease.

    PubMed

    Ravenscroft, Gianina; McNamara, Elyshia; Griffiths, Lisa M; Papadimitriou, John M; Hardeman, Edna C; Bakker, Anthony J; Davies, Kay E; Laing, Nigel G; Nowak, Kristen J

    2013-10-01

    More than 200 mutations in the skeletal muscle α-actin gene (ACTA1) cause either dominant or recessive skeletal muscle disease. Currently, there are no specific therapies. Cardiac α-actin is 99% identical to skeletal muscle α-actin and the predominant actin isoform in fetal muscle. We previously showed cardiac α-actin can substitute for skeletal muscle α-actin, preventing the early postnatal death of Acta1 knock-out mice, which model recessive ACTA1 disease. Dominant ACTA1 disease is caused by the presence of 'poison' mutant actin protein. Experimental and anecdotal evidence nevertheless indicates that the severity of dominant ACTA1 disease is modulated by the relative amount of mutant skeletal muscle α-actin protein present. Thus, we investigated whether transgenic over-expression of cardiac α-actin in postnatal skeletal muscle could ameliorate the phenotype of mouse models of severe dominant ACTA1 disease. In one model, lethality of ACTA1(D286G). Acta1(+/-) mice was reduced from ∼59% before 30 days of age to ∼12%. In the other model, Acta1(H40Y), in which ∼80% of male mice die by 5 months of age, the cardiac α-actin transgene did not significantly improve survival. Hence cardiac α-actin over-expression is likely to be therapeutic for at least some dominant ACTA1 mutations. The reason cardiac α-actin was not effective in the Acta1(H40Y) mice is uncertain. We showed that the Acta1(H40Y) mice had endogenously elevated levels of cardiac α-actin in skeletal muscles, a finding not reported in dominant ACTA1 patients.

  15. Langkocyclines: novel angucycline antibiotics from Streptomyces sp. Acta 3034(*).

    PubMed

    Kalyon, Bahar; Tan, Geok-Yuan A; Pinto, John M; Foo, Cheau-Yee; Wiese, Jutta; Imhoff, Johannes F; Süssmuth, Roderich D; Sabaratnam, Vikineswary; Fiedler, Hans-Peter

    2013-10-01

    Langkocyclines A1-A3 and B1 and B2, five new angucycline antibiotics produced by Streptomyces sp. Acta 3034, were detected in the course of our HPLC-diode array screening. The producing strain was isolated from the rhizospheric soil of a Clitorea sp. collected from Burau Bay, Langkawi, Malaysia, and was characterized by morphological, physiological and chemotaxonomic features in addition to 16S ribosomal RNA gene sequence information. Strain Acta 3034 is closely related to Streptomyces psammoticus NBRC 13971(T) and Streptomyces lanatus NBRC 12787(T). Langkocyclines consist of an angular tetracyclic benz[a]anthracene skeleton and hydrolyzable O-glycosidic sugar moieties. The yellow-colored A-type langkocyclines differ in their aglycon from the blue-lilac-colored B-type langkocyclines. The A-type langkocycline aglycon is identical to that of aquayamycin and urdamycin A. The chemical structures of the langkocyclines were elucidated by HR-MS, 1D and 2D NMR experiments. They are biologically active against Gram-positive bacteria and exhibit a moderate antiproliferative activity against various human tumor cell lines.

  16. Acta stomatologica Croatica and PubMed Central

    PubMed Central

    Brkić, Hrvoje

    2016-01-01

    April 15 2016 marked the 50th anniversary of continuous publishing of the journal Acta stomatologica Croatica (ASCRO). The celebration was held in the great hall of the Croatian Medical Association, with numerous guests from the biomedical field. The history of the journal was presented by Goran Knežević (editor-in-chief 1996-2006) and Hrvoje Brkić (current editor-in-chief), who presented all the current information on the electronical editing and its current indexation. Only a few days later, the Editorial Office received the information that ASCRO has been included in PubMed Central since volume 48, an impulse for the members of the Editorial Board and the Editor-in-Chief to make ASCRO better and more cited PMID:27789906

  17. Acta Clinica Croatica: progress of a journal step by step.

    PubMed

    Ramljak, Gordana

    2014-03-01

    The journal Acta Clinica Croatica (ACC) was founded in 1962 under the title Anali Bolnice Dr. M. Stojanović. In 1995, the title of the journal was changed into its present form and ever since all papers have been published in English. In 2000, the electronic (online) edition of the ACC was released in addition to the print version. The paper presents development of the journal from 1962 to 2012 based on the analysis of the following SCOPUS citation index parameters: type and number of documents published in the journal; number of citations; and number of domestic and foreign authors. The studied period was analyzed in three time segments: the period from 1995 to 1999, the period from 2000 to 2006 and the period from 2007 to 2012. The same parameters were analyzed in the Web of Science/SCI-Expanded bibliographic and citation index for the 2007-2012 period. The increasing number of documents, authors (both domestic and foreign) and citations demonstrates gradual rise in the quality, visibility and impact of the journal. The fifty years of experience show that a goal, at first very distant and almost unachievable, may be reached by progressing step by step.

  18. Acta informatica medica is indexed in pubmed and archived in pubmed central.

    PubMed

    Masic, Izet

    2013-03-01

    Acta Informatica Medica journal has been accepted for archiving in PubMed Central from 2011 onward. The journal started in 1993 as the official journal of the Society for Medical Informatics of Bosnia and Herzegovina. During the last 3 years, Acta Informatica Medica has een included in almost all prestigious online databases, including PubMed, Scopus and EMBASE. The 20th volume of the journal is fully international, with papers from 18 countries.

  19. Acute aortic dissections with pregnancy in women with ACTA2 mutations.

    PubMed

    Regalado, Ellen S; Guo, Dong-chuan; Estrera, Anthony L; Buja, L Maximilian; Milewicz, Dianna M

    2014-01-01

    Mutations in ACTA2 predispose to thoracic aortic aneurysms and dissection as well as coronary artery and cerebrovascular disease. Here we examined the risk of aortic dissections, stroke and myocardial infarct with pregnancy in women with ACTA2 mutations. Of the 53 women who had a total of 137 pregnancies, eight had aortic dissections in the third trimester or the postpartum period (6% of pregnancies). One woman also had a myocardial infarct that occurred during pregnancy that was independent of her aortic dissection. Compared to the population-based frequency of peripartum aortic dissections of 0.6%, the rate of peripartum aortic dissections in women with ACTA2 mutations is much higher (8 out of 39; 20%). Six of these dissections initiated in the ascending aorta (Stanford type A), three were fatal. Three women had ascending aortic dissections at diameters less that 5.0 cm (range 3.8-4.7 cm). Aortic pathology showed mild to moderate medial degeneration of the aorta in three women. Of note, five of the women had hypertension either during or before the pregnancy. In summary, the majority of women with ACTA2 mutations did not have aortic or other vascular complications with pregnancy. However, these findings show that pregnancy is associated with significant risk for aortic dissection in women with ACTA2 mutations. Women with ACTA2 mutations who are planning to get pregnant should be counseled about this risk of aortic dissection, and proper clinical management should be initiated to reduce this risk.

  20. Bacterial Shape and ActA Distribution Affect Initiation of Listeria monocytogenes Actin-Based Motility

    PubMed Central

    Rafelski, Susanne M.; Theriot, Julie A.

    2005-01-01

    We have examined the process by which the intracellular bacterial pathogen Listeria monocytogenes initiates actin-based motility and determined the contribution of the variable surface distribution of the ActA protein to initiation and steady-state movement. To directly correlate ActA distributions to actin dynamics and motility of live bacteria, ActA was fused to a monomeric red fluorescent protein (mRFP1). Actin comet tail formation and steady-state bacterial movement rates both depended on ActA distribution, which in turn was tightly coupled to the bacterial cell cycle. Motility initiation was found to be a highly complex, multistep process for bacteria, in contrast to the simple symmetry breaking previously observed for ActA-coated spherical beads. F-actin initially accumulated along the sides of the bacterium and then slowly migrated to the bacterial pole expressing the highest density of ActA as a tail formed. Early movement was highly unstable with extreme changes in speed and frequent stops. Over time, saltatory motility and sensitivity to the immediate environment decreased as bacterial movement became robust at a constant steady-state speed. PMID:15980176

  1. Beitraege zur Astronomiegeschichte, Band 5 (Acta Historica Astronomiae Vol. 18)

    NASA Astrophysics Data System (ADS)

    Duerbeck, H. W.; Dick, W. R.; Hamel, J.

    2003-01-01

    The 18th volume of the Acta Historica Astronomiae is at the same time the sixth collection of essays on the history of astronomy ("Beitræge zur Astronomiegeschichte, Band 6"), edited by the historians of astronomy W.R. Dick (Potsdam) and J. Hamel (Berlin). Besides a few short notices and book reviews, the book contains eight major articles, which deal with astronomical topics covering the time from the 16th to the 19th centuries. The first article by Michael Weichenhan (Berlin) deals with "the invention of the disk-shaped earth: a chapter of Copernican apologetics". The author shows that the concept of a "disc-shaped Earth" was by no means widespread in the middle ages, but restricted to the father of the church Lactantius and some adherents. Nevertheless, it was used by adherents of Copernicus to show the absurd consequences of a strictly literal biblical interpretation -- here concerning the Earth's shape, disc versus sphere, there the geocentric versus the heliocentric system. This thorough philosophical study is followed by two very short articles. "The measuring accuracy of Tycho's large sextant" by Johann Wünsch investigates O-C values of planet-star distances, as based on Tycho's observations as published in the Historia Coelestis (a compilation, which is also based on Tycho's manuscripts, and published in Regensburg in 1672). The result is that standard deviations are 80 arcseconds for Saturn and 89 arcseconds for Jupiter and Mars, an unexpectedly poor result in view of the general opinion that Tycho was famous for his precision work. "The astronomer Christoph Grienberger and the Galilei trial" by Franz Daxecker deals with a Jesuit astronomer who was both the disciple and successor of the mathematician-astronomer Christopher Clavius at the Collegium Romanum. While he was inclined to Galilei early on, he was forced to propagate Aristotelian doctrine. The brief article is very concise, but extremely tiresome to read (3 pages of pure text are embellished by

  2. Acta Dermatovenerologica Alpina, Pannonica et Adriatica accepted for coverage in Thomson Reuters' Emerging Sources Citation Index (ESCI).

    PubMed

    Poljak, Mario; Miljković, Jovan; Triglav, Tina

    2016-09-01

    Acta Dermatovenerologica Alpina, Pannonica et Adriatica (Acta Dermatovenerol APA) is the leading journal in dermatology and sexually transmitted infections in the region. Several important steps were taken during the last 25 years to improve the journal's quality, global visibility, and international impact. After a 1-year trial period, Thomson Reuters recently informed the editorial office that they had accepted Acta Dermatovenerol APA for coverage in Thomson Reuters' new index in the Web of Science Core Collection called the Emerging Sources Citation Index (ESCI). The coverage of Acta Dermatovenerol APA begins with the journal content published online in 2016; that is, from volume 25 onwards.

  3. Acute Aortic Dissections with Pregnancy in Women with ACTA2 Mutations

    PubMed Central

    Regalado, Ellen S.; Guo, Dong-chuan; Estrera, Anthony L.; Buja, L. Maximilian; Milewicz, Dianna M.

    2014-01-01

    Mutations in ACTA2 predispose to thoracic aortic aneurysms and dissections as well as coronary artery and cerebrovascular disease. Here we examined the risk of aortic dissections, stroke and myocardial infarct with pregnancy in women with ACTA2 mutations. Of the 53 women who had a total of 137 pregnancies, eight had aortic dissections in the third trimester or the postpartum period (6% of pregnancies). One woman also had a myocardial infarct that occurred during pregnancy that was independent of her aortic dissection. Compared to the population-based frequency of peripartum aortic dissections of 0.6%, the rate of peripartum aortic dissections in women with ACTA2 mutations is much higher (8 out of 39; 20%). Six of these dissections initiated in the ascending aorta (Stanford type A), three of which were fatal. Three women had ascending aortic dissections at diameters less that 5.0 cm (range 3.8 to 4.7 cm). Aortic pathology showed mild to moderate medial degeneration of the aorta in three women. Of note, five of the women had hypertension either during or before the pregnancy. In summary, the majority of women with ACTA2 mutations did not have aortic or other vascular complications with pregnancy. However, these findings show that pregnancy is associated with significant risk for aortic dissections in women in whom diagnosis of ACTA2 mutation has not been made. Women with ACTA2 mutations who are planning to get pregnant should be counseled about this risk of aortic dissections, and proper clinical management should be initiated to reduce this risk. PMID:24243736

  4. A novel distinctive cerebrovascular phenotype is associated with heterozygous Arg179 ACTA2 mutations

    PubMed Central

    Munot, Pinki; Saunders, Dawn E.; Milewicz, Dianna M.; Regalado, Ellen S.; Ostergaard, John R.; Braun, Kees P.; Kerr, Timothy; Lichtenbelt, Klaske D.; Philip, Sunny; Rittey, Christopher; Jacques, Thomas S.; Cox, Timothy C.

    2012-01-01

    Mutations in the ACTA2 gene lead to diffuse and diverse vascular diseases; the Arg179His mutation is associated with an early onset severe phenotype due to global smooth muscle dysfunction. Cerebrovascular disease associated with ACTA2 mutations has been likened to moyamoya disease, but appears to have distinctive features. This study involved the analysis of neuroimaging of 13 patients with heterozygous missense mutations in ACTA2 disrupting Arg179. All patients had persistent ductus arteriosus and congenital mydriasis, and variable presentation of pulmonary hypertension, bladder and gastrointestinal problems associated with this mutation. Distinctive cerebrovascular features were dilatation of proximal internal carotid artery, occlusive disease of terminal internal carotid artery, an abnormally straight course of intracranial arteries, and absent basal ‘moyamoya’ collaterals. Patterns of brain injury supported both large and small vessel disease. Key differences from moyamoya disease were more widespread arteriopathy, the combination of arterial ectasia and stenosis and, importantly, absence of the typical basal ‘moyamoya’ collaterals. Evaluation of previously published cases suggests some of these features are also seen in the ACTA2 mutations disrupting Arg258. The observation that transition from dilated to normal/stenotic arterial calibre coincides with where the internal carotid artery changes from an elastic to muscular artery supports the hypothesis that abnormal smooth muscle cell proliferation caused by ACTA2 mutations is modulated by arterial wall components. Patients with persistent ductus arteriosus or congenital mydriasis with a label of ‘moyamoya’ should be re-evaluated to ensure the distinctive neuroimaging features of an ACTA2 mutation have not been overlooked. This diagnosis has prognostic and genetic implications, and mandates surveillance of other organ systems, in particular the aorta, to prevent life-threatening aortic dissection

  5. De Novo ACTA2 Mutation Causes a Novel Syndrome of Multisystemic Smooth Muscle Dysfunction

    PubMed Central

    Milewicz, Dianna M.; Østergaard, John R.; Ala-Kokko, Leena M.; Khan, Nadia; Grange, Dorothy K.; Mendoza-Londono, Roberto; Bradley, Timothy J.; Olney, Ann Haskins; Adès, Lesley; Maher, Joseph F.; Guo, Dongchuan; Buja, L. Maximilian; Kim, Dong; Hyland, James C.; Regalado, Ellen S.

    2011-01-01

    Smooth muscle cells (SMCs) contract to perform many physiological functions, including regulation of blood flow and pressure in arteries, contraction of the pupils, peristalsis of the gut and voiding of the bladder. SMC lineage in these organs is characterized by cellular expression of the SMC isoform of α-actin, encoded by the ACTA2 gene. We report here on a unique and de novo mutation in ACTA2, R179H, that causes a syndrome characterized by dysfunction of SMCs throughout the body, leading to aortic and cerebrovascular disease, fixed dilated pupils, hypotonic bladder, malrotation and hypoperistalsis of the gut and pulmonary hypertension. PMID:20734336

  6. Review of the Journal Acta Informatica Medica During Eight Year Period: 2008-2015

    PubMed Central

    Masic, Izet; Begic, Edin; Zunic, Lejla

    2016-01-01

    Introduction: Acta Informatica Medica is official journal of the Academy for Medical Sciences of Bosnia and Herzegovina (from 2014 Acta Inform Med is published bimonthly). Aim: To evaluate journal “Acta Informatica Medica” in 2015 and compare findings to previous years. Material and methods: The study has retrospective and descriptive character, and included the period 2008-2015 (included 36 issues of journal). Results: A total of 83 (average 13,8 articles per journal) articles were published in Acta Informatica Medica during 2015. Analyzing the type of articles, original articles are present in majority during 2015 (68,6%) (by analyzing last eight years, 310 (67,3%) were original). During 2015, 27,7% of articles were related to the applied of Health informatics in field of clinical medicine, 63,8% preclinical medicine and 8,5% to public health. Collaboration rate in 2015 was 0,84. Most often the time required for decision on acceptance of article in 2015 is between 50 and 60 days. Articles came from 16 countries. According to scimagojr.com for 2014, Acta Informatica Medica has SCImago Journal Rank 0,166, while Cites / Doc. (2 years) parameter (widely used as impact index) is 0,70. According to GoogleScholar, h5 index is 11 and h5 median is 19. We analyzed the Acta Informatica Medica by “Publish or Perish” software - H index was 14, g index was 19 and e-index was 10.39. Conclusion: Year after year the highest number of original articles are published. Although the period of revision of articles is acceptable, the period up to two months is certainly not long, the goal is to reduce this period. Although the magazine in mentioned field found its place, although it is indexed in numerous bases, including: PubMed, PubMed Central, SCOPUS, EMBASE, EBSCO, etc. The main goal for next year is that the magazine becomes part of the Web of Science. Imperative is further internationalization of the magazine. PMID:27147796

  7. Citation analysis of Acta Dermatovenerologica Alpina, Pannonica et Adriatica: 1992-2011.

    PubMed

    Ostrbenk, Anja; Skamperle, Mateja; Poljak, Mario

    2012-09-01

    Acta Dermatovenerologica Alpina, Pannonica et Adriatica is small regional professional journal that started publishing in 1992. Despite the journal's relatively narrow readership, it has significantly improved its quality and global profile during the last 20 years, as shown in this citation analysis update. Since 1992, 654 bibliographical items have been published. Among these, 545 (83.4%) were considered WoS citable items and 109 (16.6%) WoS noncitable items. Since 2008, 90% of all published items have been considered WoS citable items and received an average of 1.9 citations per item. The predicted Acta Dermatovenerol APA impact factor calculated using data from a Cited Reference search of Thomson Scientific's Web of Science has shown steep and continuous increase since 2006, when the journal acquired full indexing status in Index Medicus/Medline, and has been above 0.5 since 2008.

  8. Novel MYH11 and ACTA2 mutations reveal a role for enhanced TGFβ signaling in FTAAD

    PubMed Central

    Renard, Marjolijn; Callewaert, Bert; Baetens, Machteld; Campens, Laurence; MacDermot, Kay; Fryns, Jean-Pierre; Bonduelle, Maryse; Dietz, Hal; Gaspar, Isabel Mendes; Cavaco, Diogo; Stattin, Eva-Lena; Schrander-Stumpel, Constance; Coucke, Paul; Loeys, Bart; De Paepe, Anne; De Backer, Julie

    2011-01-01

    Background Thoracic aortic aneurysm / dissection (TAAD) is a common phenotype that may occur as an isolated manifestation or within the constellation of a defined syndrome. In contrast to syndromic TAAD, the elucidation of the genetic basis of isolated TAAD has only recently started. To date, defects have been found in genes encoding extracellular matrix proteins (fibrillin-1, FBN1; collagen type III alpha 1, COL3A1), proteins involved in transforming growth factor beta (TGFβ) signaling (TGFβ receptor 1 and 2, TGFBR1/2; and SMAD3) or proteins that build up the contractile apparatus of aortic smooth muscle cells (myosin heavy chain 11, MYH11; smooth muscle actin alpha 2, ACTA2; and MYLK). Methods and results In 110 non-syndromic TAAD patients that previously tested negative for FBN1 or TGFBR1/2 mutations, we identified 7 ACTA2 mutations in a cohort of 43 familial TAAD patients, including 2 premature truncating mutations. Sequencing of MYH11 revealed an in frame splice-site alteration in one out of two probands with TAA(D) associated with PDA but none in the series of 22 probands from the cohort of 110 patients with non-syndromic TAAD. Interestingly, immunohistochemical staining of aortic biopsies of a patient and a family member with MYH11 and patients with ACTA2 missense mutations showed upregulation of the TGFβ signaling pathway. Conclusions MYH11 mutations are rare and typically identified in patients with TAAD associated with PDA. ACTA2 mutations were identified in 16% of a cohort presenting familial TAAD. Different molecular defects in TAAD may account for a different pathogenic mechanism of enhanced TGFβ signaling. PMID:21937134

  9. [National and international impact factor of Actas Españolas de Psiquiatría].

    PubMed

    Aleixandre Benavent, R; Valderrama Zurián, J C; Castellano Gómez, M; Simó Meléndez, R; Navarro Molina, C

    2004-01-01

    The aim of this paper is to present the bibliometric indicators of Actas Españolas de Psiquiatría that were obtained from the study "Potential impact factor of the Spanish medical journals in 2001", financed by the Spanish Ministerio de Educación, Cultura y Deporte. The citations made in Actas Españolas de Psiquiatría and its national and international impact factor and immediacy index have been obtained by the use of a methodology similar to the one used by the Institute for Scientific Information. The national indicators only take into account the citations made in 87 Spanish journals considered as sources, while those from the foreign source journals of Science Citation Index have been added to the previously cited ones. Actas Españolas de Psiquiatría has obtained a national impact factor of 0.315 and an international impact factor of 0.395, which places it as a leader in the Spanish psychiatric journals.

  10. Association of ActA to Peptidoglycan Revealed by Cell Wall Proteomics of Intracellular Listeria monocytogenes*

    PubMed Central

    García-del Portillo, Francisco; Calvo, Enrique; D'Orazio, Valentina; Pucciarelli, M. Graciela

    2011-01-01

    Listeria monocytogenes is a Gram-positive intracellular bacterial pathogen that colonizes the cytosol of eukaryotic cells. Recent transcriptomic studies have revealed that intracellular L. monocytogenes alter expression of genes encoding envelope components. However, no comparative global analysis of this cell wall remodeling process is yet known at the protein level. Here, we used high resolution mass spectrometry to define the cell wall proteome of L. monocytogenes growing inside epithelial cells. When compared with extracellular bacteria growing in a nutrient-rich medium, a major difference found in the proteome was the presence of the actin assembly-inducing protein ActA in peptidoglycan purified from intracellular bacteria. ActA was also identified in the peptidoglycan of extracellular bacteria growing in a chemically defined minimal medium. In this condition, ActA maintains its membrane anchoring domain and promotes efficient bacterial entry into nonphagocytic host cells. Unexpectedly, Internalin-A, which mediates entry of extracellular L. monocytogenes into eukaryotic cells, was identified at late infection times (6 h) as an abundant protein in the cell wall of intracellular bacteria. Other surface proteins covalently bound to the peptidoglycan, as Lmo0514 and Lmo2085, were detected exclusively in intracellular and extracellular bacteria, respectively. Altogether, these data provide the first insights into the changes occurring at the protein level in the L. monocytogenes cell wall as the pathogen transits from the extracellular environment to an intracytosolic lifestyle inside eukaryotic cells. Some of these changes include alterations in the relative amount and the mode of association of certain surface proteins. PMID:21846725

  11. Twins with progressive thoracic aortic aneurysm, recurrent dissection and ACTA2 mutation.

    PubMed

    Ware, Stephanie M; Shikany, Amy; Landis, Benjamin J; James, Jeanne F; Hinton, Robert B

    2014-10-01

    Thoracic aortic aneurysm (TAA) is a genetically mediated disease with variable age of onset. In the pediatric age range, nonsyndromic TAA frequently has a milder course than syndromic forms of TAA, such as Marfan syndrome or Loeys-Dietz syndrome. Herein, we describe 17-year-old identical twin brothers with severe progressive TAA due to a novel de novo ACTA2 mutation. Interestingly, both boys were diagnosed at age 11 with congenital mydriasis, a recently recognized manifestation of some ACTA2 mutations due to smooth muscle dysfunction. One of the brothers presented with acute-onset lower back pain that was identified as dissection of an abdominal aortic aneurysm. Imaging of the chest at this time showed severe fusiform TAA. Cardiac imaging in his twin showed similar TAA, but no abdominal aortic aneurysm. Both brothers underwent valve-sparing aortic root replacement, but have had progressive aortic disease with recurrent dissection requiring multiple surgeries. This case emphasizes the importance of identifying physical stigmata of smooth muscle dysfunction, such as mydriasis, as potential markers for associated aortopathy and vascular diseases.

  12. [History of Actas Dermo-Sifiliográficas, part I: 1909-1959].

    PubMed

    Del Río, E

    2011-11-01

    Actas Dermo-Sifiliográficas was born in May 1909. At first, issues appeared in step with the academic year, but publication began to follow the calendar year in 1957. Volume 18 was skipped in 1926-7 in an effort to correct confusion in the numbering of volumes and pages of earlier issues. October 1928 saw the journal grow from 6 issues per year to 9. Although the Spanish Civil War brought publication to a halt during the 1936-7 academic year, Actas Dermo-Sifiliográficas was one of the first Spanish scientific journals to recover from the conflict. The initial print run of 100 copies was increased to 700 after the war. The content evolved over time: while originally conceived to provide a strict account of sessions of the Spanish Academy of Dermatology and Venereology (AEDV) -originally known as the Spanish Academy of Dermatology and Syphilology- the journal gradually came to include review articles, case reports, a section summarizing the content of international journals, news and various other types of writing. The editorial board and the association's board of directors were one and the same for many years. According to the earliest charter, the editor-in-chief was also the president of the association and the associate editor was the association's vice-president. The subjects of articles provide a faithful portrait of how the specialty has changed. Syphilis, a main concern before the introduction of penicillin in the 1940s, was sidelined afterwards. The appearance of 20th-century pharmaceuticals such as salvarsan, sulfa drugs, thiazides, and corticosteroids were soon reflected in the number of articles describing their use. Certain original contributions by Spanish authors to international dermatology first appeared in Actas Dermo-Sifiliográficas. Examples are Azúa's description of pseudoepithelioma and Covisa and Bejarano's of chancriform pyoderma. Volume 50 (1959), which included accounts of the 50th anniversary of the association and the journal, closed

  13. Association between ACTA1 candidate gene and performance, organs and carcass traits in broilers.

    PubMed

    Venturini, G C; Stafuzza, N B; Cardoso, D F; Baldi, F; Ledur, M C; Peixoto, J O; El Faro, L; Munari, D P

    2015-12-01

    This study investigates the genetic association of the SNP present in the ACTA1 gene with performance traits, organs and carcass of broilers to help marker-assisted selection of a paternal broiler line (TT) from EMBRAPA Swine and Poultry, Brazil. Genetic and phenotypic data of 1,400 broilers for 68 traits related to body performance, organ weights, weight of carcass parts, and yields as a percentage of organs and carcass parts were used. The maximum likelihood method, considering 4 analytical models, was used to analyze the genetic association between the SNP and these important economic traits. The association analysis was performed using a mixed animal model including the random effect of the animal (polygenic), and the fixed effects of sex (2 levels), hatch (5 levels) and SNP (3 levels), besides the random error. The traits significantly associated (P<0.05) with the SNP were analyzed, along with body weight at 42 days of age (BW42), by the restricted maximum likelihood method using the multi-trait animal model to estimate genetic parameters. The analysis included the residual and additive genetic random effects and the sex-hatch fixed effect. The additive effects of the SNP were associated with breast meat (BMY), liver yield (LIVY), body weight at 35 days of age (BW35); drumstick skin (DSW), drumstick (DW) and breast (BW) weights. The heritability estimates for these traits, in addition to BW42, ranged from 0.24±0.06 to 0.45±0.08 for LIVY and BW35, respectively. The genetic correlation ranged from 0.02±0.18 for LIVY and BMY to 0.97±0.01 for BW35 and BW42. Based on the results of this study, it can be concluded that ACTA1 gene is associated with performance traits BW35, LIV and BMY, DW, BW and DW adjusted for body weight at 42 days of age. Therefore, the ACTA1 gene is an important molecular marker that could be used together with others already described to increase the economically important traits in broilers.

  14. Cerebral arteriopathy associated with heterozygous Arg179Cys mutation in the ACTA2 gene: Report in 2 newborn siblings.

    PubMed

    de Grazia, Jose; Delgado, Ignacio; Sanchez-Montanez, Angel; Boronat, Susana; Del Campo, Miguel; Vazquez, Elida

    2017-01-01

    Mutations in the ACTA2 gene lead to a multisystemic smooth muscle dysfunction syndrome that causes vascular disease, congenital mydriasis, and variable presentation of urinary and gastrointestinal problems. The heterozygous Arg179 mutation is associated with a distinctive cerebrovascular phenotype. We report the cases of two newborn siblings with heterozygous ACTA2 Arg179Cys substitution and provide neuroimaging exams that demonstrate the distinctive cerebrovascular phenotype, also associated with variable degree of hypoplasia of the vertebro-basilar circulation as well as hypoxic-ischemic lesions.

  15. Nordisk ophthalmologisk tidsskrift 1889-1892: the Nordic Journal of Ophthalmology - a forerunner of Acta Ophthalmologica.

    PubMed

    Ehlers, Niels

    2012-06-01

    In the second half of the nineteenth century several ophthalmological journals appeared (Germany, England, France, United States). In the northern countries (Denmark, Finland, Norway, Sweden) an initiative lead to 'Nordisk ophthalmologisk Tidsskrift' published in the scandinavian languages in the years 1889-92. The 'driving force' behind the journal was the first professor in Ophthalmology in Copenhagen, Dr. Edmund Hansen Grut. The purpose with this presentation is to give the background for the rise and fall of the journal which was an attempt to promote Nordic Ophthalmology. The authors turned out, however, to be mainly those involved as editors. The journal never gained broad acceptance and it simply stopped in 1892, without any closing remarks. In spite of its short life the journal should be remembered for the very first publication on the arcuate scotoma, the Bjerrum scotoma from 1889. Although shortlived the initiative was not in vain, as can be read in the preface to the very first volume of Acta ophthalmologica.

  16. Citation analysis of Acta Dermatovenerologica Alpina, Pannonica et Adriatica: 1992-2013.

    PubMed

    Oštrbenk, Anja; Poljak, Mario

    2015-01-01

    Acta Dermatovenerologica Alpina, Pannonica et Adriatica is the leading journal in the field of dermatology and sexually transmitted infections in the region. Several important steps were taken during the last 20 years to improve the journal's quality, global visibility, and international impact. Since 1992, 699 bibliographical items have been published, which received 1,360 citations. Web of Science citable items received on average 2.29 citations per item. Importantly, almost half (49.6%) of all citations retrieved to date were received from 2012 onwards. The predicted impact factor was calculated in a way to match official impact factors published annually in Thomson Scientific Journal Citation Reports. Citation analysis shows a substantial increase of the predicted impact factor since 2006, with values above 0.5 since 2007. For the first time in the journal's history, a predicted impact factor value above 1.0 was recorded in 2013.

  17. Stereochemistry and conformation of skyllamycin, a non-ribosomally synthesized peptide from Streptomyces sp. Acta 2897.

    PubMed

    Schubert, Vivien; Di Meo, Florent; Saaidi, Pierre-Loïc; Bartoschek, Stefan; Fiedler, Hans-Peter; Trouillas, Patrick; Süssmuth, Roderich D

    2014-04-22

    Skyllamycin is a non-ribosomally synthesized cyclic depsipeptide from Streptomyces sp. Acta 2897 that inhibits PDGF-signaling. The peptide scaffold contains an N-terminal cinnamoyl moiety, a β-methylation of aspartic acid, three β-hydroxylated amino acids and one rarely occurring α-hydroxy glycine. With the exception of α-hydroxy glycine, the stereochemistry of the amino acids was assigned by comparison to synthetic reference amino acids applying chiral GC-MS and Marfey-HPLC analysis. The stereochemistry of α-hydroxy glycine, which is unstable under basic and acidic conditions, was determined by conformational analysis, employing a combination of data from NOESY-NMR spectroscopy, simulated annealing and free MD simulations. The simulation procedures were applied for both R- and S-configured α-hydroxy glycine of the skyllamycin structure and compared to the NOESY data. Both methods, simulated annealing and free MD simulations independently support S-configured α-hydroxy glycine thus enabling the assignment of all stereocenters in the structure of skyllamycin and devising the role of two-component flavin dependent monooxygenase (Sky39) as S-selective.

  18. Mutations in Smooth Muscle Alpha-Actin (ACTA2) Cause Coronary Artery Disease, Stroke, and Moyamoya Disease, Along with Thoracic Aortic Disease

    PubMed Central

    Guo, Dong-Chuan; Papke, Christina L.; Tran-Fadulu, Van; Regalado, Ellen S.; Avidan, Nili; Johnson, Ralph Jay; Kim, Dong H.; Pannu, Hariyadarshi; Willing, Marcia C.; Sparks, Elizabeth; Pyeritz, Reed E.; Singh, Michael N.; Dalman, Ronald L.; Grotta, James C.; Marian, Ali J.; Boerwinkle, Eric A.; Frazier, Lorraine Q.; LeMaire, Scott A.; Coselli, Joseph S.; Estrera, Anthony L.; Safi, Hazim J.; Veeraraghavan, Sudha; Muzny, Donna M.; Wheeler, David A.; Willerson, James T.; Yu, Robert K.; Shete, Sanjay S.; Scherer, Steven E.; Raman, C.S.; Buja, L. Maximilian; Milewicz, Dianna M.

    2009-01-01

    The vascular smooth muscle cell (SMC)-specific isoform of α-actin (ACTA2) is a major component of the contractile apparatus in SMCs located throughout the arterial system. Heterozygous ACTA2 mutations cause familial thoracic aortic aneurysms and dissections (TAAD), but only half of mutation carriers have aortic disease. Linkage analysis and association studies of individuals in 20 families with ACTA2 mutations indicate that mutation carriers can have a diversity of vascular diseases, including premature onset of coronary artery disease (CAD) and premature ischemic strokes (including Moyamoya disease [MMD]), as well as previously defined TAAD. Sequencing of DNA from patients with nonfamilial TAAD and from premature-onset CAD patients independently identified ACTA2 mutations in these patients and premature onset strokes in family members with ACTA2 mutations. Vascular pathology and analysis of explanted SMCs and myofibroblasts from patients harboring ACTA2 suggested that increased proliferation of SMCs contributed to occlusive diseases. These results indicate that heterozygous ACTA2 mutations predispose patients to a variety of diffuse and diverse vascular diseases, including TAAD, premature CAD, ischemic strokes, and MMD. These data demonstrate that diffuse vascular diseases resulting from either occluded or enlarged arteries can be caused by mutations in a single gene and have direct implications for clinical management and research on familial vascular diseases. PMID:19409525

  19. Vinculin Proteolysis Unmasks an ActA Homolog for Actin-based Shigella Motility

    PubMed Central

    Laine, Roney O.; Zeile, William; Kang, Fan; Purich, Daniel L.; Southwick, Frederick S.

    1997-01-01

    To generate the forces needed for motility, the plasma membranes of nonmuscle cells adopt an activated state that dynamically reorganizes the actin cytoskeleton. By usurping components from focal contacts and the actin cytoskeleton, the intracellular pathogens Shigella flexneri and Listeria monocytogenes use molecular mimicry to create their own actin-based motors. We raised an antibody (designated FS-1) against the FEFPPPPTDE sequence of Listeria ActA, and this antibody: (a) localized at the trailing end of motile intracellular Shigella, (b) inhibited intracellular locomotion upon microinjection of Shigella-infected cells, and (c) cross-reacted with the proteolytically derived 90-kD human vinculin head fragment that contains the Vinc-1 oligoproline sequence, PDFPPPPPDL. Antibody FS-1 reacted only weakly with full-length vinculin, suggesting that the Vinc-1 sequence in full-length vinculin may be masked by its tail region and that this sequence is unmasked by proteolysis. Immunofluoresence staining with a monoclonal antibody against the head region of vinculin (Vin 11-5) localized to the back of motile bacteria (an identical staining pattern observed with the anti-ActA FS-1 antibody), indicating that motile bacteria attract a form of vinculin containing an unmasked Vinc-1 oligoproline sequence. Microinjection of submicromolar concentrations of a synthetic Vinc-1 peptide arrested Shigella intracellular motility, underscoring the functional importance of this sequence. Western blots revealed that Shigella infection induces vinculin proteolysis in PtK2 cells and generates p90 head fragment over the same 1–3 h time frame when intracellular bacteria move within the host cell cytoplasm. We also discovered that microinjected p90, but not full-length vinculin, accelerates rates of pathogen motility by a factor of 3 ± 0.4 in Shigella-infected PtK2 cells. These experiments suggest that vinculin p90 is a rate-limiting component in actin-based Shigella motility, and that

  20. Book Review: Beitraege zur Astronomiegeschichte, Band 5 (Acta Historica Astronomiae Vol. 15)

    NASA Astrophysics Data System (ADS)

    Duerbeck, H. W.; Dick, W. R.; Hamel, J.

    2002-12-01

    The 15th volume of the Acta Historica Astronomiae is at the same time the fifth collection of essays on the history of astronomy (Beitraege zur Astronomiegeschichte, Band 5), edited by the historians of astronomy W.R. Dick (Potsdam) and J. Hamel (Berlin). Besides a few short notices and book reviews, the book contains 11 major articles, which deal with astronomical topics covering the time from the 16th to the 20th centuries. The first article, on the analysis and interpretation of historical horoscopes as a source of the history of science, is based on the inaugural lecture of its author, Guenther Oestmann. After a general introduction, which deals with the principles of horoscope making, the author discusses the horoscope of Count Heinrich Ranzau (1526-1598), the Danish governor of Schleswig-Holstein, who was a friend of Tycho Brahe. Oestmann shows that the astronomical-mathematical basis of such a horoscope can be reconstructed and interpreted. However, it is hardly possible to gain an insight in the process how the interpretation of a horoscope was done in detail. The second and third articles, by Franz Daxecker, deal with Athanasius Kircher and Christoph Scheiner, two catholic astronomers of the 17th century. Kircher's Organum Mathematicum is a calculating device that can be used in the fields of arithmetic, geometry, chronology, astronomy, astrology and others. The author provides extracts of the description of the Organum taken from a book by Caspar Schott, which deal with chronology and astronomy. A photograph of the Organum indicates that this tool consists of a set of tables glued on wooden or cardboard, but details of its contents and applications remain pretty obscure for the reader - a few elaborated examples would have been helpful. The second paper deals with the life of Christoph Scheiner SJ, the co-discoverer of sunspots (next to Galileo), after leaving Rome in 1633 - the year of the Galileo trial. Scheiner spent his later years in the Austrian and

  1. Fetal akinesia caused by a novel actin filament aggregate myopathy skeletal muscle actin gene (ACTA1) mutation.

    PubMed

    Stenzel, Werner; Prokop, Stefan; Kress, Wolfram; Huppmann, Stephanie; Loui, Andrea; Sarioglu, Nanette M E; Laing, Nigel G; Sparrow, John C; Heppner, Frank L; Goebel, Hans H

    2010-08-01

    We report a female newborn, diagnosed with fetal akinesia in utero, who died one hour after birth. Post-mortem muscle biopsy demonstrated actin-filament myopathy based on immunolabelling for sarcomeric actin, and large areas of filaments, without rod formation, ultrastructurally. Analysis of DNA extracted from the muscle disclosed a novel de novo heterozygous c.44G>A, GGC>GAC, 'p.Gly15Asp' mutation in the ACTA1 gene. Analysis of the location of the mutated amino-acid in the actin molecule suggests the mutation most likely causes abnormal nucleotide binding, and consequent pathological actin polymerization. This case emphasizes the association of fetal akinesia with actin-filament myopathy.

  2. Twenty Years of Society of Medical Informatics of B&H and the Journal Acta Informatica Medica

    PubMed Central

    Masic, Izet

    2012-01-01

    In 2012, Health/Medical informatics profession celebrates five jubilees in Bosnia and Herzegovina: a) Thirty five years from the introduction of the first automatic manipulation of data; b) Twenty five years from establishing Society for Medical Informatics BiH; c) Twenty years from establishing scientific and professional journal of the Society for Medical Informatics of Bosnia and Herzegovina „Acta Informatica Medica“; d) Twenty years from establishing first Cathdra for Medical Informatics on biomedical faculties in Bosnia and Herzegovina and e) Ten years from the introduction of “Distance learning” in medical curriculum. All of the five mentioned activities in the area of Medical informatics had special importance and gave appropriate contribution in the development of Health/Medical informatics in Bosnia And Herzegovina. PMID:23322947

  3. Twenty years of society of medical informatics of b&h and the journal acta informatica medica.

    PubMed

    Masic, Izet

    2012-03-01

    In 2012, Health/Medical informatics profession celebrates five jubilees in Bosnia and Herzegovina: a) Thirty five years from the introduction of the first automatic manipulation of data; b) Twenty five years from establishing Society for Medical Informatics BiH; c) Twenty years from establishing scientific and professional journal of the Society for Medical Informatics of Bosnia and Herzegovina "Acta Informatica Medica"; d) Twenty years from establishing first Cathdra for Medical Informatics on biomedical faculties in Bosnia and Herzegovina and e) Ten years from the introduction of "Distance learning" in medical curriculum. All of the five mentioned activities in the area of Medical informatics had special importance and gave appropriate contribution in the development of Health/Medical informatics in Bosnia And Herzegovina.

  4. Coverage of Acta Dermatovenerologica Alpina, Pannonica et Adriatica in Elsevier's CiteScore index: a new tool for measuring the citation impact of academic journals.

    PubMed

    Poljak, Mario

    2017-03-01

    In December 2016, Elsevier launched a new tool that helps measure the citation impact of academic journals, called the CiteScore index. The CiteScore index values for 2015 confirmed the status of Acta Dermatovenerologica Alpina, Pannonica et Adriatica (Acta Dermatovenerol APA) as the leading journal in dermatology and sexually transmitted infections in the region. Sixty-five articles published in Acta Dermatovenerol APA from 2012 to 2014 received a total of 77 citations in 2015, resulting in a CiteScore index value of 1.18 for the journal. More than half of the articles published from 2012 to 2014 received at least one citation in 2015. Acta Dermatovenerol APA performed well in all three categories listed because it is ranked 384th out of 1,549 journals in the category General Medicine (75th percentile), 53rd out of 122 journals in the category Dermatology (56th percentile), and 142nd out of 246 journals in the category Infectious Diseases (42nd percentile).

  5. Streptomyces rochei ACTA1551, an Indigenous Greek Isolate Studied as a Potential Biocontrol Agent against Fusarium oxysporum f.sp. lycopersici

    PubMed Central

    Kanini, Grammatiki S.; Katsifas, Efstathios A.; Savvides, Alexandros L.; Karagouni, Amalia D.

    2013-01-01

    Many studies have shown that several Greek ecosystems inhabit very interesting bacteria with biotechnological properties. Therefore Streptomyces isolates from diverse Greek habitats were selected for their antifungal activity against the common phytopathogenic fungus Fusarium oxysporum. The isolate encoded ACTA1551, member of Streptomyces genus, could strongly suppress the fungal growth when examined in antagonistic bioassays in vitro. The isolate was found phylogenetically relative to Streptomyces rochei after analyzing its 16S rDNA sequence. The influence of different environmental conditions, such as medium composition, temperature, and pH on the expression of the antifungal activity was thoroughly examined. Streptomyces rochei ACTA1551 was able to protect tomato seeds from F. oxysporum infection in vivo while it was shown to promote the growth of tomato plants when the pathogen was absent. In an initial effort towards the elucidation of the biochemical and physiological nature of ACTA1551 antifungal activity, extracts from solid streptomycete cultures under antagonistic or/and not antagonistic conditions were concentrated and fractionated. The metabolites involved in the antagonistic action of the isolate showed to be more than one and produced independently of the presence of the pathogen. The above observations could support the application of Streptomyces rochei ACTA1551 as biocontrol agent against F. oxysporum. PMID:23762841

  6. The beginnings of Acta Neurochirurgica and the work of Fritz Loew, chief editor from 1958 - 1997. An historical vignette.

    PubMed

    Reulen, Hans-Jürgen; Collmann, Hartmut

    2012-07-01

    Acta Neurochirurgica was founded in 1950, in the difficult time after World War II, by Mario Milletti (Bologna) and Wolfram Sorgo (Innsbruck), and published by Springer press, Vienna. From the beginning the new journal was conceived as an international journal with an impressive list of outstanding neurosurgeons in the editorial board. Only a few years later the issues appeared at irregular intervals due to individual problems of both editors. Wilhelm Tönnis took the initiative to keep the journal alive, when he asked-in consent with Springer press-his staff member Fritz Loew to continue the editorial work and to assemble a new prestigious editorial board. Loew succeeded with both tasks and remained editor-in-chief for nearly 38 years. Initially, all papers were published in the native languages of the authors: English, French, German, Italian and Spanish. With ongoing time the journal accepted manuscripts in English only. The slow progress of this process exemplifies the slow integration of the European countries. In 1971, at the founding meeting of the European Association of Neurosurgical Societies (EANS) in Prague, Acta Neurochirurgica became the official organ of the EANS. Right from the beginning of Acta Neurochirurgica, Supplement volumes were added. Also, the book series Advances and Technical Standards in Neurosurgery is an offspring of Acta Neurochirurgica. Acta Neurochirurgica has become one of the most important neurosurgical journals worldwide. This historical sketch is based on an interview with Fritz Loew, now 91 years old, to which data from the available literature and the Archives of German Neurosurgery, as well as personal information by several colleagues were added.

  7. Genetic subtyping of Listeria monocytogenes via multiple-locus sequence typing using iap, sigB and actA

    PubMed Central

    YOSHIKAWA, Yuko; OCHIAI, Yoshitsugu; MOCHIZUKI, Mariko; FUJITA, Osamu; TAKANO, Takashi; HONDO, Ryo; UEDA, Fukiko

    2016-01-01

    Pulse field gel electrophoresis (PFGE) is widely used for listeriosis surveillance. Although this technique is effective for epidemiology, the data among laboratories are inconsistent. We previously reported a method for Listeria monocytogenes subtyping combined with sequence analysis of partial iap and whole genome restriction fragment length polymorphism (RFLP) using XbaI, ClaI (BanIII) and PstI. However, distinguishing subtypes was challenging, because the output comprised complicated fragment patterns. In this study, we aimed to establish a simple genotyping method that does not depend on visual observation, rather it focuses on multi-locus sequence typing (MLST) using three genes, iap, sigB and actA. Sixty-eight strains of L. monocytogenes including EGD-e as a reference strain were investigated to ensure consistency with previous data on the genetic characterization. All strains were grouped into 29 types by both analyses. Although there are some differences in classification, major clades included the same strains. Simpson’s indices of diversity (SID) by MLST and iap-RFLP-based typing were 0.967 (95% confidence interval [CI]: 0.955/0.978) and 0.967 (95% CI: 0.955/0.979), respectively. The discriminatory power of both methods can be considered almost identical. Compared with the results of 38 selected strains, the strains within the MLST clusters in this study coincided with those obtained using PFGE. Thus, the MLST strategy could help differentiate among L. monocytogenes isolates during epidemiological studies. PMID:27725353

  8. Comment on “Chen et al., Fabrication and photovoltaic conversion enhancement…”, Electrochimica Acta, 2014

    NASA Astrophysics Data System (ADS)

    Valentic, Lara; Gorji, Nima E.

    2015-09-01

    In a recent article, Chen et al. [Electrochimica Acta, 2014, 130: 279] presented their fabrication and characterization results on a graphene/n-Si solar cell where the Au nanoparticles were inserted in graphene to increase its optical and electrical properties. The higher efficiency of the device was attributed to increased conductivity of graphene after doping with Au nanoparticles. However, the knowledge in the field of Schottky diode solar cells relates this to increased band bending at the junction. Also, to explain the instability behaviour, they concluded that the growth of silicon oxide on the Si surface or oxygen adsorption on the window layer resulted in the device performance increasing initially and decreasing in the end. However, this instability seems to be due to variation in series resistance reduced at the beginning because of slightly lowered Fermi level and increased at the end by the self-compensation by deep in-diffusion of Au nanoparticles into n-Si layer. We also propose that inserting a very thin p-type layer at the junction will enhance the carrier collection and performance of this device.

  9. Advances in membrane protein crystallography: in situ and in meso data collection

    SciTech Connect

    Weyand, Simone; Tate, Christopher G.

    2015-05-23

    Membrane protein structural biology has made tremendous advances over the last decade but there are still many challenges associated with crystallization, data collection and structure determination. Two independent groups, Axford et al. [(2015), Acta Cryst. D71, 1228–1237] and Huang et al. [(2015), Acta Cryst. D71, 1238–1256], have published methods that make a major contribution to addressing these challenges.

  10. Vascular disease-causing mutation R258C in ACTA2 disrupts actin dynamics and interaction with myosin

    PubMed Central

    Lu, Hailong; Fagnant, Patricia M.; Bookwalter, Carol S.; Joel, Peteranne; Trybus, Kathleen M.

    2015-01-01

    Point mutations in vascular smooth muscle α-actin (SM α-actin), encoded by the gene ACTA2, are the most prevalent cause of familial thoracic aortic aneurysms and dissections (TAAD). Here, we provide the first molecular characterization, to our knowledge, of the effect of the R258C mutation in SM α-actin, expressed with the baculovirus system. Smooth muscles are unique in that force generation requires both interaction of stable actin filaments with myosin and polymerization of actin in the subcortical region. Both aspects of R258C function therefore need investigation. Total internal reflection fluorescence (TIRF) microscopy was used to quantify the growth of single actin filaments as a function of time. R258C filaments are less stable than WT and more susceptible to severing by cofilin. Smooth muscle tropomyosin offers little protection from cofilin cleavage, unlike its effect on WT actin. Unexpectedly, profilin binds tighter to the R258C monomer, which will increase the pool of globular actin (G-actin). In an in vitro motility assay, smooth muscle myosin moves R258C filaments more slowly than WT, and the slowing is exacerbated by smooth muscle tropomyosin. Under loaded conditions, small ensembles of myosin are unable to produce force on R258C actin-tropomyosin filaments, suggesting that tropomyosin occupies an inhibitory position on actin. Many of the observed defects cannot be explained by a direct interaction with the mutated residue, and thus the mutation allosterically affects multiple regions of the monomer. Our results align with the hypothesis that defective contractile function contributes to the pathogenesis of TAAD. PMID:26153420

  11. Acta Armamentarii (Selected Articles),

    DTIC Science & Technology

    1982-12-01

    method is not appropriate in engineering technology. In 1968, A.N. Krayko, V.K. Starkov and L.Ye. Sternin (2] used the supposition of the one-dimensional...Equation (23) is written as the general form ~- G GA_ * dx -~& AA 4 .) 2 1W G,, +2’, 4 XpACP rym In the Equation 10 2vv, p2K-! PVV.-i-UtV’n,, +V j K Yay...Lag Loss", Marble, F.E. AIAA J., Vol. 1, No. 12, 1963. 14 [2] A.N. Krayko, L.E. Sternin, V.K. Starkov , "bo±urion or one- dimensional approximation of a

  12. Acta Aerodynamica Sinica,

    DTIC Science & Technology

    1986-11-03

    r &t ar + rx Re -1 ar r ((vur) + 3t) O a~ p ~~ (u 4) r aX 2 -T...radius of curvature of the surface and R is the gas constant. For the dust (a,u , r ) +t--(,ur. (a,u,/h) ’) P + V , , + a uv, F,±L - &I +a"v - ’ R "h - IC...h,~h Here, r is the dust particle concentration. The mutual interaction force is F..Ua_____ T, Tm where Tm=4d2 p Re , Re=av(Up-U)2+(Vp-v)2 d P P

  13. Acta Armamentarii (Selected Articles).

    DTIC Science & Technology

    1986-07-08

    the position of the change point can be determined. This is very helpful in understanding the reason for unsteady burning. Therefore, this is superior...properties of CIDP propellant have been published. Domestically, there were attempts to measure the dynamic mechanical properties of solid propellants with...these three propellants are rather large. Besides the different formulas and composite concentrations, the main reason is that they have different

  14. BOOK REVIEW: Astronomie von Olbers bis Schwarzschild. Nationale Entwicklungen und internationale Beziehungen im 19. Jahrhundert (Acta Historica Astronomiae Vol. 16)

    NASA Astrophysics Data System (ADS)

    Sterken, C.; Dick, W. R.; Hamel, J.

    2002-12-01

    The 14th volume of the Acta Historica Astronomiae is the Proceedings of a Colloquium International Relationships in Astronomy (in German) organised by the History of Astronomy Section of the Astronomische Gesellschaft held on September 18 in Lilienthal, Germany. The book contains 13 articles on astronomical topics covering the 19th and 20th centuries. The first paper is by Guenther Oestmann and deals with contemporary assessments of Johann Hieronymus Schroeter's (1745-1816) astronomical works and with later judgements of the scientific importance and significance of his observations as seen by astronomers and historians. This report is complemented by a second article on Schroeter's 25-ft reflector in Lilienthal near Bremen. To this end, author Felix Luehning has constructed a scale model of the telescope, and shows how the building of a model brings a deeper understanding of function and handling of this instrument. This brings us to a third paper on telescope building in Lilienthal: Hans-Joachim Leue describes the cooperation of Johann Hieronymus Schroeter and Johann Gottlieb Schrader in developing a white reflecting metal alloy for use as telescope mirror. The fourth article, by Klaus Schillinger, describes on the basis of archival documents the aquisition history of the Herschel telescopes, including telescope quality check, repair and building. Memorial sites referring to Wilhelm Olbers, Johann Hieronymus Schroeter, Friedrich Wilhelm Bessel and Carl Friedrich Gauss are described by Arno Langkavel in two walks outlined in the very last paper of this book. Peter Brosche, in the fifth paper, discusses the rediscovery of Ceres in December1801, a discovery that was the result of the combined efforts of a theoretician (Gauss) and an observer (Zach). Juergen Hamel's paper is based on previously unused archival sources and discusses the outstanding role played by H. C. Schumacher (1780-1850, editor of the Astronomische Nachrichten) in the communication between

  15. trans-Dichloridobis[dicyclo­hex­yl(2,4,6-trimethyl­phen­yl)phosphane-κP]palladium(II)

    PubMed Central

    Buthelezi, Isaac; Chiririwa, Haleden; Ogutu, Hezron; Meijboom, Reinout

    2012-01-01

    The title compound, [PdCl2(C21H33P)2], forms a monomeric complex with a trans-square-planar coordination geometry about the PdII atom which lies on an inversion centre. The Pd—P bond lengths are 2.3760 (13) Å, while the Pd—Cl bond lengths are 2.3172 (14) Å. The observed structure was found to be closely related to that of trans-dichloridobis[dicyclo­hex­yl(phen­yl)phosphane-κP]palladium(II), [PdCl2{P(C6H11)2(C6H5)}2] [Burgoyne et al. (2012 ▶). Acta Cryst. E68, m404]. PMID:23284323

  16. A second monoclinic polymorph of 2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-hy­droxy­imino-N′-[1-(pyridin-2-yl)ethyl­idene]acetohydrazide

    PubMed Central

    Plutenko, Maxym O.; Lampeka, Rostislav D.; Haukka, Matti; Nordlander, Ebbe

    2013-01-01

    The title compound, C14H16N6O2, is a second monoclinic polymorph of 2-[1-(3,5-dimeth­yl)pyrazol­yl]-2-hy­droxy­imino-N′-[1-(2-pyrid­yl)ethyl­idene] acetohydrazide, with two crystallographically independent mol­ecules per asymmetric unit. The non-planar mol­ecules are chemically equal having similar geometric parameters. The previously reported polymorph [Plutenko et al. (2012 ▶). Acta Cryst. E68, o3281] was described in space group Cc (Z = 4). The oxime group and the O atom of the amide group are anti with respect to the C—C bond. In the crystal, mol­ecules are connected by N—H⋯N hydrogen bonds into zigzag chains extending along the b axis. PMID:23723911

  17. A rebuttal to "A comment to 'Normalization of urinary pteridines by urine specific gravity for early cancer detection' [Clin. Chim. Acta 435 (2014) 42-47]".

    PubMed

    Ma, Yinfa; Burton, Casey; Shi, Honglan

    2015-01-01

    We really appreciate the comments from Drs. Reibnegger and Fuchs regarding our recent publication "Normalization of urinary pteridines by urine specific gravity for early cancer detection [Clin. Chim. Acta 435 (2014) 42-47]". In their letter, Drs. Reibnegger and Fuchs identify several potential concerns regarding our recent publication [1] that evaluated the normalization performance of urine specific gravity (USG) and urinary creatinine with respect to the diagnostic properties of selected pteridines in discerning aggressive and benign breast cancers. Their letter not only provides unique insights that are both relevant and helpful to many researchers engaging in similar studies, but also provides a wonderful opportunity for us to address these potential concerns that may also be shared by other readers. We addressed all of the comments by Drs. Reibnegger and Fuchs in this letter.

  18. Prediction of Molecular Properties.

    DTIC Science & Technology

    1987-08-01

    21. Cobbledick, R.E. and Small, R.W.H., Acta Cryst, Vol. B30, p. 1918, 1974. 22. Filhol, A., Bravic, G., Rey-Lafon, M., and Thomas , M., Acta Cryst...Mortimer, C.T., Quincey , P.G., and Springall, H.D., J Chem Soc, p. 958, 1958. 27. Captain Michael Coolidge was of great assisstance in completing the...Bravic, G., Rey-Lafon, M.. and Thomas , M., Acta Cryst, Vol. B36, p. 575, 1980. 205/206 APPENDIX B The following file is the VAX DCL command file that

  19. Acta Mechanica Sinica (Selected Articles).

    DTIC Science & Technology

    1981-09-15

    Hodgkings have all tried to calculate equation (7.1) with non-steady state method. For reference, see [1, 17, 18]. They call this the dynamic...Pe,,.yu (9*16). Sci,’ua Sinea (1977), 287- 304 .- 19 J ,a.-,eieKKa*. 0. A.. MaTOMaTI4e.K11e u(ipocu ,tIHa,,K)I a3KO Nt aeiolk Nw.KrA.ocT.. l:i0IAr

  20. Acta Aeronautica et Astronautica Sinica,

    DTIC Science & Technology

    1983-07-28

    displacement of the origin in1] the various directions, and da.. = cdP . Figure l(c) shows13 Jj* the model [7) obtained by modifying the moving hardening...1 -. 𔃼 1sinl[ QQ(, - ,) + ,¢+2i.,.. - -) Q ( ) + 4,++ 24.)J The constant vector v can be determined from x (tf ) = 0. Sx ,+x 2 ,-1 o )+ F(-(X39-)e

  1. Acta Aeronautica et Astronautica Sinica,

    DTIC Science & Technology

    1982-10-14

    3 400 Fig.2 Gand specimas - 1--plate; 2--washer; 3--screw head; 4-- crack warning transducer The Ko,* at stress concentration point in the structure...628 office 1975 [4] R. E. Peterson, Design Stress Concentrating Coefficient, China Industrial Publication Co. 1965. 66 I- THE CRACK -FREE LIFE...this large scale structural component was carried out using these two spectra. The stress spectrum was obtained by directly measuring at the cracked f

  2. Acta Aeronautica et Astronautica Sinica.

    DTIC Science & Technology

    1981-12-29

    SPECIMENS 68 WITH SINGLE EDGE NOTCH Liu Ligeng, Chen Xianxi and Cai Qigong (Central Iron and Steel Research Institute) ON THE DESIGN OF TRANSONIC TURBINE...et al, Mechanism of Overload Effect on Fatigue Crack Propagation in Aluminum Alloy. Eng. Fract. Mech. 1978 No. 2. (13) Chen Hu, Cai Qigong et al...this paper. 67b J-INTEGRAL EXPERIMENTAL CALIBRATION OF SHEET SPECIMENS WITH SINGLE EDGE NOTCH Lui Ligeng, Chen Xianxi and Cai Qigong (Central Iron and

  3. Acta Aeronautica et Astronautica Sinica.

    DTIC Science & Technology

    1987-04-07

    technology. Recently the design of aircraft structure has already been developed into the stages of safety lifetime and damage tolerance. It is required to...but also influenced by the interior structures and the fatigue damages produced in manufacture and application. Iri i Ino’., although some models...downward wing. Special attention should be paid to the joint design of ,)f nomposite materials. An inadequate joint design will lead to early joint damage

  4. Acta Aeronautica et Astronautica Sinica,

    DTIC Science & Technology

    1983-03-04

    numerical subsonic solution (Sells, 1968). Example 2 was an experimental wing NACA R14 A51G31 having airfoil NACA 64A010 which is perpendicular to...perpendicular to the 1/4 chord line is NACA 64A010 . X1/4= 45 , =3, n=2 . Choose a mesh of 31xl3xl9. There are 15 sections along the half wing span. Each section...small perturbation velocity potential equation and I--±0.2 were used at the blunt leading-edge. Table 1. Computed cases of NACA RM A51G31 Wing. M. a

  5. Acta Optica Sinica (Selected Articles),

    DTIC Science & Technology

    1986-04-04

    Selected Articles) C= Approved for public release; LL 4..::.: .... y ,, .,, FTD- ID(RS)T- 1089 -85 O"V%r. - HUMAN TRANSLATION FTD-ID(RS)T- 1089 -85 4 April...OPINION OF THE FOREIGN TECHNOLOGY DIVISION WPAFB. OHIO FTo- ID(RS)T- 1089 -85 Date 4 April 19 86 GRAPHICS DISCLAIMER All figures, graphics, tables

  6. A triclinic polymorph of methyl (3R,3'S)-1',1''-dimethyl-2,2''-dioxodispiro-[indoline-3,2'-pyrrolidine-3',3''-indoline]-4'-carboxyl-ate.

    PubMed

    Ganesh, G; Yuvaraj, Panneer Selvam; Divakara, Chinthalapuri; Reddy, Boreddy S R; Subbiahpandi, A

    2012-12-01

    In the title compound, C22H21N3O4, the central pyrrolidine ring adopts a C-envelope conformation with a C atom 0.6593 (13) Å displaced from the mean plane formed by the remaining ring atoms. The indoline ring systems (r.m.s. devisations of 0.0356 and 0.0547 Å) are almost perpendicular to the mean plane of the pyrrolidine ring, making dihedral angles of 89.7 (6) and 82.5 (6)°. The acetate group attached to the pyrrolidine ring assumes an extended conformation. In the crystal,N-H⋯O and C-H⋯O hydrogen bonds connect adjacent molecules, forming an infinite tape extending along [1-1-1]. The crystal packing is further consolidated by strong π-π inter-actions with a centroid-centroid distance of 3.2585 (8) Å. The title compound is a polymorph of previously reported monoclinic structure [Ganesh et al. (2012 ▶). Acta Cryst. E68, o2902-o2903].

  7. Pseudopolymorphism in hydroxybenzophenones: the dihydrate of 2,2',4,4'-tetrahydroxybenzophenone.

    PubMed

    Landre, I M R; Martins, F T; Ellena, J A; Dos Santos, M H; Doriguetto, A C

    2012-04-01

    A dihydrate pseudopolymorph of bis(2,4-dihydroxyphenyl)methanone, C(13)H(10)O(5)·2H(2)O, (I), was obtained during polymorphism screening of hydroxybenzophenone derivatives. This structure, in which the molecule sits on a twofold axis, was compared with the known anhydrous form of (I) [Schlemper (1982). Acta Cryst. B38, 554-559]. The role of water in the crystal assembly was established on the basis of the known monohydrate pseudopolymorph of 3,4-dihydroxybenzophenone [Landre, Souza, Corrêa, Martins & Doriguetto (2010). Acta Cryst. C66, o463-o465].

  8. Acta Aeronautica et Astronautica Sinica (Selected Articles),

    DTIC Science & Technology

    1986-05-29

    method was developed in our country using the technique with generating lines and center lines and has been applied in various aricraft design. However...public release; Distribution unlimited. - , . 16 06 *11 Zo ! 4F , FTD- ID(RS)T-1265-85 HUMAN TRANSLATION FTD-ID(RS)T-1265-85 29 May 1986 MICROFICHE...4 4 . ,, .ii Development in Vortex Motion Research /1 Liu Mouji and Su Wenhan (Beijing Institute of Aeronautics and Astronautics) Abstract This paper

  9. Acta Aeronautica et Astronautica Sinica (Selected Articles),

    DTIC Science & Technology

    1986-05-09

    N.oreover, according to K.C. Wang’s analogue senaration criter- ion , under certain conditions, the two-dimensional unsteady flow can -- 5-I be...that the seoaration line is a convergent asymp- tote of the limiting streamlines in the vicinity of the separation line. In this sen:se, therefore

  10. Acta Aeronautica et Astronautica Sinica (Selected Articles),

    DTIC Science & Technology

    1984-11-27

    Coefficients-of the Stability Augmentation System in Order to Improve Riding Qualities, by Gao Han 13 The Compilation and Application of a State-Time...34~%*** ... . Selection of the Longitudinal Feedback Coefficients /18 of the Stability Augmentation System in Order to Improve Riding Qualities...Northwestern Polytechnical University Gao Hao ABSTRACT The longitudinal feedback coefficients of a stability augmentation system (SAS) for a sample

  11. Acta Aeronautica et Astronautica Sinica (Selected Articles),

    DTIC Science & Technology

    2014-09-26

    located at the wing tip and under the wing using flexible hangers. Different span and chord positions as well as hanger pitches , yawing and sway flexibility...causing the bending of the wing surface and pitching of the external store, and (3) flutter causing the swaying of the external store and yawing. 27...almost bent by the pitch frequency of the external store *when the pitch rigidity of the external store is low. In this * case, wing bending and twisting

  12. Acta Aeronautica et Astronautica Sinica (Selected Articles)

    DTIC Science & Technology

    1988-02-18

    tables, equations, etc. merged into this tra!,slation were extracted from the best quality copy available. I I iii ti New Content of Tactical-Technical...and Astronautics SubnmitteJ December 16, 1986 Abstrac t "This paper demionstrates the importance of stealth pane- tration ability for future military...niques, etc. The emphasis of this paper is placed on the anal- ysis of the new content of tactical-technical requirements for military aircrafts in

  13. Acta Aeronautica et Astronautica Sinica (Selected Articles),

    DTIC Science & Technology

    2014-09-26

    enthalpy drops can be increased in a single-stage type turbine by con- trolling vortices at the exhaust of the gas turbine . The number or stages is...are used in experiments and their configurations are relatively simple . Based on the existing data. the general rules of wing-tip mounted winglet...in a NH-2 low-speed wind tunnel at Nanjing Institute of Aeronautics and Astronautics. The wind speed of experiments was 40 m/s. The main wing model

  14. Acta Aeronautica et Astronautica Sinicia (Selected Articles),

    DTIC Science & Technology

    1984-01-04

    target group is I g, C ( ),(:,)..(t,), X’(0) 0 g,<x,(I,)x(,) x,(,)) o The... target groups . II. The Zero Miss Minimum Energy Guidance Law The target group is x I (tf) =0 The other parameters of the terminal are free. Based on...guidance law of the various different systems [3]. III. Guidance Laws of the Target Group as a Zero Control Intercept Curved Surface When

  15. Generation and Evaluation of PEGylated Recombinant Human Acetylcholinesterase as an Optimal OP-Bioscavenger

    DTIC Science & Technology

    2009-04-27

    acetylcholinesterase-fasciculin complex: interaction of a three-fingered toxin from snake venom with its target. Structure 3:1355-1366. 24 Kronman, C., Velan, B... snake venom toxin fasciculin-II. ACTA Cryst. D56: 1385-1394. Li, B., Stribley, J.A., Ticu, A., Xie, W., Schopfer, L.M., Hammond, P., Brimijoin, S

  16. Solid Electrolytes: Alkali-Ion Transport in Skeleton Structures

    DTIC Science & Technology

    1975-12-31

    Hagman and P. Kierkegaard , Acta Chem. Scand. 2_2, 1822 (1968). R.G. Sizova, A.A. Voronkov. N.G. Shomyatskaga. V.V. Pynkhin and N V Belov...Subsequently it was w learned that Hagman and Kierkegaard (6) had reported the structure of NaZr2P3012. With the same space group, they...Dokl. Akad. Nauk SSSR. Ser. 205, Issue 1. 90 (1972). 5 H.Y-P. Hong, Acta. Cryst. B30, 468 (1974). 6. L. Hagman and P. Kierkegaard , Acta. Chem

  17. Molecular Surface Electrostatic Potentials in the Analysis of Non- Hydrogen-Bonding Noncovalent Interactions

    DTIC Science & Technology

    1993-12-27

    preferences (e.g., Brinck , et al., 1993; Kollman, et al., 1975; Leroy, et al., 1976) as well as accepting and donating tendencies (Murray and Politzer, 1991...halogenated methanes ( Brinck , et al., 1992); (b) substituted aromatics, (c) s-tetrazine (Politzer, et al., 1992) and (d) 1,3- bisphenylurea (Murray, et al...and Liquori, A. M. (1956) Acta Cryst., 9, 510. Blackstock, S. C., Lorand, J. P. and Kochi, J. K. (1987) J. Org. Chem., 52, 1451. Brinck , T., Murray, J

  18. On the determination of fiber tilt angles in fiber diffraction.

    PubMed

    Stribeck, Norbert

    2009-01-01

    The common digital method that is used to eliminate the effect of fiber tilt from fiber diffraction patterns is based on an approximation given by Franklin & Gosling [Acta Cryst. (1953), 6, 678-685]. The estimate of the tilt angle is iteratively optimized in the so-called ;Fraser correction'. Building on the fundamental work of Polanyi [Z. Phys. (1921), 7, 149-180], the exact solution is presented.

  19. Triclinic polymorph of 4-[4-(4-formyl-phen-oxy)but-oxy]benzaldehyde.

    PubMed

    Balić, Tomislav; Marković, Berislav; Balić, Ivana

    2013-01-01

    The title compound, C18H18O4, is a triclinic polymorph of the previously reported monoclinic polymorph [Han & Zhen (2005 ▶). Acta Cryst. E61, o4358-o4359]. In the crystal of the triclinic polymorph, molecules are linked by two pairs of C-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (102), and enclosing loops with graph set motifs of R2(2)(8) and R2(2)(6).

  20. From deep TLS validation to ensembles of atomic models built from elemental motions. Addenda and corrigendum.

    PubMed

    Urzhumtsev, Alexandre; Afonine, Pavel V; Van Benschoten, Andrew H; Fraser, James S; Adams, Paul D

    2016-09-01

    Researcher feedback has indicated that in Urzhumtsev et al. [(2015) Acta Cryst. D71, 1668-1683] clarification of key parts of the algorithm for interpretation of TLS matrices in terms of elemental atomic motions and corresponding ensembles of atomic models is required. Also, it has been brought to the attention of the authors that the incorrect PDB code was reported for one of test models. These issues are addressed in this article.

  1. The Court Interpreters Act--A Step towards Equal Justice.

    ERIC Educational Resources Information Center

    Barcelo, Cosme J., Jr.

    1979-01-01

    The Court Interpreters Act of 1978, signed by President Carter on October 29, 1978, establishes the right of any individual involved in federal proceedings to have a certified court interpreter if his/her communication or comprehension capabilities are inhibited because of a language barrier or a hearing or speech impairment. (NQ)

  2. Crystal structure and Hirshfeld surface analysis of 1-carb-oxy-2-(3,4-di-hydroxy-phen-yl)ethan-1-aminium chloride 2-ammonio-3-(3,4-di-hydroxy-phen-yl)propano-ate: a new polymorph of l-dopa HCl and isotypic with its bromide counterpart.

    PubMed

    Kathiravan, Perumal; Balakrishnan, Thangavelu; Venkatesan, Perumal; Ramamurthi, Kandasamy; Percino, María Judith; Thamotharan, Subbiah

    2016-11-01

    The title mol-ecular salt, C9H12NO4(+)·Cl(-)·C9H11NO4, is isotypic with that of the bromide counterpart [Kathiravan et al. (2016 ▸). Acta Cryst. E72, 1544-1548]. The title salt is a second monoclinic polymorph of the l-dopa HCl structure reported earlier in the monoclinic space group P21 [Jandacek & Earle (1971 ▸). Acta Cryst. B27, 841-845; Mostad & Rømming (1974 ▸). Acta Chemica Scand. B28, 1161-1168]. In the title compound, monoclinic space group I2, one of the dopa mol-ecules has a positive charge with a protonated α-amino group and the α-carb-oxy-lic acid group uncharged, while the second dopa mol-ecule has a neutral charge, the α-amino group is protonated and the α-carb-oxy-lic acid is deprotonated. In the previously reported form, a single dopa mol-ecule is observed in which the α-amino group is protonated and the α-carb-oxy-lic acid group is uncharged. The invariant and variations of various types of inter-molecular inter-actions present in these two forms of dopa HCl structures are discussed with the aid of two-dimensional fingerprint plots.

  3. Crystal structure and Hirshfeld surface analysis of 1-carb­oxy-2-(3,4-di­hydroxy­phen­yl)ethan-1-aminium chloride 2-ammonio-3-(3,4-di­hydroxy­phen­yl)propano­ate: a new polymorph of l-dopa HCl and isotypic with its bromide counterpart

    PubMed Central

    Kathiravan, Perumal; Balakrishnan, Thangavelu; Venkatesan, Perumal; Ramamurthi, Kandasamy; Percino, María Judith; Thamotharan, Subbiah

    2016-01-01

    The title mol­ecular salt, C9H12NO4 +·Cl−·C9H11NO4, is isotypic with that of the bromide counterpart [Kathiravan et al. (2016 ▸). Acta Cryst. E72, 1544–1548]. The title salt is a second monoclinic polymorph of the l-dopa HCl structure reported earlier in the monoclinic space group P21 [Jandacek & Earle (1971 ▸). Acta Cryst. B27, 841–845; Mostad & Rømming (1974 ▸). Acta Chemica Scand. B28, 1161–1168]. In the title compound, monoclinic space group I2, one of the dopa mol­ecules has a positive charge with a protonated α-amino group and the α-carb­oxy­lic acid group uncharged, while the second dopa mol­ecule has a neutral charge, the α-amino group is protonated and the α-carb­oxy­lic acid is deprotonated. In the previously reported form, a single dopa mol­ecule is observed in which the α-amino group is protonated and the α-carb­oxy­lic acid group is uncharged. The invariant and variations of various types of inter­molecular inter­actions present in these two forms of dopa HCl structures are discussed with the aid of two-dimensional fingerprint plots. PMID:27840723

  4. The Crystallography of Quasicrystals

    NASA Astrophysics Data System (ADS)

    Rabson, David Alan

    A century ago, E. S. Fedorov, A. Schonflies, and W. Barlow, working independently, classified the 230 distinct symmetry groups of objects repeated periodically in three-dimensional space. The 230 space groups determine the symmetries of macroscopic properties and provide crystallographers with their most important tool in deducing structure; as such, they find use in biology, organic chemistry, and virology as well as in physics, geology, and materials science. With the discovery in 1984 of quasicrystals, well-ordered but aperiodic metallic alloys with crystallographically forbidden rotational symmetries, the need arose to develop a space-group theory for these new materials. Based on the work by Rokhsar, Wright, and Mermin^1 in two dimensions, Rabson, Mermin, Rokhsar, and Wright have classified all quasicrystal and crystal three -dimensional axial space groups.^2 Our classification, proceeding in reciprocal space, is elementary, does not rely on projecting higher-dimensional crystallographic space groups, and is valid for arbitrary rotational symmetry. As an additional illustration of quasicrystallographic space groups, I derive and demonstrate algorithms that produce two-dimensional tilings of rhombi with each of the possible plane-group symmetries.^3 While the analogous task for crystallographic plane groups is trivial, the lack of translational symmetry in a quasicrystal tiling makes these constructions interesting. Since the symmetry of a quasicrystal appears more naturally in reciprocal than in direct space, it is not surprising that some of the resulting tilings seem intricate, although in fact their symmetries are quite simple. ftn^1 Acta Cryst. A44, 197-211 (1988). ^2 "The Space Groups of Axial Crystals and Quasicrystals," preprint. ^3See also Rabson, Ho, and Mermin, Acta Cryst. A44, 678 (1988) and Acta Cryst. A45, 538 (1989).

  5. A triclinic polymorph of catena-poly[[bis-(N,N-dimethyl-formamide-κO)cobalt(II)]-di-μ-1,5-dicyanamido-κ(4)N(1):N(5)].

    PubMed

    Meng, S C

    2012-11-01

    The title compound, [Co(C(2)N(3))(2)(C(3)H(7)NO)(2)](n), is a triclinic polymorph of the previously reported monoclinic structure [Tong et al. (2003 ▶). Acta Cryst. E59, m405-m407]. The Co(II) ion lies on an inversion centre and adopts an almost regular octa-hedral N(4)O(2) coordination geometry. Adjacent Co(II) atoms are connected by two bridging dicyanamide ligands, resulting in the formation of neutral chains parallel to the b axis. The title complex is isotypic with the Mn(II) analogue but not with the Ni(II) analogue.

  6. 4,4'-Dimethoxy-benzophenone: a triclinic polymorph.

    PubMed

    Fun, Hoong-Kun; Franklin, S; Jebas, Samuel Robinson; Balasubramanian, T

    2008-06-13

    The title compound, C(15)H(14)O(3), has been found to crystallize as a new triclinic polymorph. The asymmetric unit of the present structure, as in the previously reported monoclinic structure [Norment & Karle (1962 ▶). Acta Cryst. 15, 873-878], contains two independent mol-ecules, which differ slightly in the orientations of the two benzene rings. The crystal packing of the triclinic polymorph is stabilized by inter-molecular C-H⋯O hydrogen bonds and C-H⋯π inter-actions.

  7. Triclinic Polymorph of Bis(triphenylsilyl) Oxide Toluene Disolvate

    DTIC Science & Technology

    2012-01-01

    Triclinic polymorph of bis(triphenylsilyl) oxide toluene disolvate Andrew P. Purdy,a* Emily Smoot,a‡ Ray J. Butcherb and Andrew Kerrc aNaval Research... triclinic (P1) instead of possessing the previously reported rhombohedral symmetry [Hönle et al. (1990). Acta Cryst. C46, 1982–1984]. Each of the –SiPh3... structures of related compounds, see: Glidewell & Liles (1978); Morosin & Harrah (1981); Suwińska et al. (1986). For the determination by IR

  8. Application of maximum likelihood to direct methods: the probability density function of the triple-phase sums. XI.

    PubMed

    Rius, Jordi

    2006-09-01

    The maximum-likelihood method is applied to direct methods to derive a more general probability density function of the triple-phase sums which is capable of predicting negative values. This study also proves that maximization of the origin-free modulus sum function S yields, within the limitations imposed by the assumed approximations, the maximum-likelihood estimates of the phases. It thus represents the formal theoretical justification of the S function that was initially derived from Patterson-function arguments [Rius (1993). Acta Cryst. A49, 406-409].

  9. A monoclinic form of dendocarbin A: a borderline case of one-dimensional isostructural polymorphism.

    PubMed

    Paz, Cristian; Burgos, Viviana; Suarez, Sebastián; Baggio, Ricardo

    2015-04-01

    The title compound, dendocarbin A [systematic name: (1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyldodecahydronaphtho[1,2-c]furan-3-one], C15H22O3, is a sesquiterpene lactone isolated from Drimys winteri var chilensis. The monoclinic phase described herein displays an identical molecular structure to the orthorhombic phase that we reported previously [Paz Robles et al. (2014). Acta Cryst. C70, 1007-1010], while varying significantly in chain pitch, and can thus be considered as a borderline case of one-dimensional isostructural polymorphism.

  10. DSR: enhanced modelling and refinement of disordered structures with SHELXL

    PubMed Central

    Kratzert, Daniel; Holstein, Julian J.; Krossing, Ingo

    2015-01-01

    One of the remaining challenges in single-crystal structure refinement is the proper description of disorder in crystal structures. This paper describes a computer program that performs semi-automatic modelling of disordered moieties in SHELXL [Sheldrick (2015 ▶). Acta Cryst. C71, 3–8.]. The new program contains a database that includes molecular fragments and their corresponding stereochemical restraints, and a placement procedure to place these fragments on the desired position in the unit cell. The program is also suitable for speeding up model building of well ordered crystal structures. PMID:26089767

  11. Re-refinement of 4g4a: room-temperature X-ray diffraction study of cisplatin and its binding to His15 of HEWL after 14 months chemical exposure in the presence of DMSO.

    PubMed

    Tanley, Simon W M; Schreurs, Antoine M M; Kroon-Batenburg, Loes M J; Helliwell, John R

    2016-03-01

    A re-refinement of 4g4a, the room-temperature X-ray diffraction study of cisplatin and its binding to His15 of HEWL after 14 months chemical exposure in the presence of DMSO is published as an addendum to Tanley et al. [(2012), Acta Cryst. F68, 1300-1306]. This example illustrates the benefits of sharing raw diffraction images, as well as structure factors and molecular coordinates, as the diffraction resolution of the study is now much improved at 1.70 Å.

  12. Erratum: 2-(2-Thien-yl)-4,5-dihydro-1H-imidazole. Corrigendum.

    PubMed

    Kia, Reza; Fun, Hoong-Kun; Kargar, Hadi

    2009-05-23

    Consideration of a previous unrecognized twinning of the original investigated crystal of the title compound [Kia et al. (2009 ▶). Acta Cryst. E65, o301] led to improved reliability factors and to a slightly higher precision for all geometric parameters. The crystal under investigation was twinned by pseudo-merohedry with [100, 00, 00] as the twin matrix and a refined twin domain fraction of 0.9610 (5):0.0390 (5). The results of the new crystal structure refinement are given here.[This corrects the article DOI: 10.1107/S1600536809001068.].

  13. A triclinic polymorph of 3-nitro-anilinium chloride.

    PubMed

    Thangarasu, S; Athimoolam, S; Bahadur, S Asath

    2011-08-01

    The asymmetric unit of the title compound, C(6)H(7)N(2)O(2) (+)·Cl(-), contains two independent ion pairs. A monoclinic form of the title compound with only one ion pair in the asymmetric unit has been reported previously [Ploug-Sørensen & Andersen (1986). Acta Cryst. C42, 1813-1815]. In the crystal of the title compound, the components are linked into layers parallel to (001) by inter-molecular N-H⋯Cl hydrogen bonds, with alternating hydro-philic and hydro-phobic regions.

  14. A New, More Stable Polymorphic Form of Otilonium Bromide: Solubility, Crystal Structure, and Phase Transformation.

    PubMed

    Vega, Daniel R; Halac, Emilia; Segovia, Luciano; Baggio, Ricardo

    2016-10-01

    A new polymorphic form of otilonium bromide is presented (Form I), and a thorough analysis of its crystal and molecular structure is performed. The compound suffers a temperature-driven first-order phase transition at about 396 K, which transforms it into the polymorph reported by Dapporto P and Sega A (Acta Cryst. 1986;C42:474-478) (Form II). Through thermal analysis and solubility experiments the relative stability of both crystal modifications were determined, confirming that at room temperature this new Form I is the more stable one, Form II existing just in a metastable state.

  15. Crystal structure of (E)-N'-(4-chloro-benzyl-idene)-4-methyl-benzene-sulfono-hydrazide: a hexa-gonal polymorph.

    PubMed

    Balaji, J; John Francis Xavier, J; Prabu, S; Srinivasan, P

    2014-12-01

    The title compound, C14H13ClN2O2S, crystallized in the enanti-omorphic defining hexa-gonal space group P61 [Flack parameter = -0.02 (7)]. The partially hydrated form of the same compound, crystallizing in the triclinic space group P-1, has been reported previously [Kia et al. (2009b). Acta Cryst. E65, o1119], as has the crystal structure of the bromo derivative, also crystallizing in the space group P-1 [Kia et al. (2009a). Acta Cryst. E65, o821]. The title mol-ecule is non-planar with the planes of the benzene rings being inclined to one another by 76.62 (13)°, and has an E conformation about the C=N bond. In the crystal, mol-ecules are linked via N-H⋯O hydrogen bonds forming 61 helical chains running along [001]. The chains are linked via C-H⋯O hydrogen bonds, C-H⋯π inter-actions and short Cl⋯O [3.015 (3) Å] inter-actions, forming a three-dimensional structure.

  16. The XChemExplorer graphical workflow tool for routine or large-scale protein-ligand structure determination.

    PubMed

    Krojer, Tobias; Talon, Romain; Pearce, Nicholas; Collins, Patrick; Douangamath, Alice; Brandao-Neto, Jose; Dias, Alexandre; Marsden, Brian; von Delft, Frank

    2017-03-01

    XChemExplorer (XCE) is a data-management and workflow tool to support large-scale simultaneous analysis of protein-ligand complexes during structure-based ligand discovery (SBLD). The user interfaces of established crystallographic software packages such as CCP4 [Winn et al. (2011), Acta Cryst. D67, 235-242] or PHENIX [Adams et al. (2010), Acta Cryst. D66, 213-221] have entrenched the paradigm that a `project' is concerned with solving one structure. This does not hold for SBLD, where many almost identical structures need to be solved and analysed quickly in one batch of work. Functionality to track progress and annotate structures is essential. XCE provides an intuitive graphical user interface which guides the user from data processing, initial map calculation, ligand identification and refinement up until data dissemination. It provides multiple entry points depending on the need of each project, enables batch processing of multiple data sets and records metadata, progress and annotations in an SQLite database. XCE is freely available and works on any Linux and Mac OS X system, and the only dependency is to have the latest version of CCP4 installed. The design and usage of this tool are described here, and its usefulness is demonstrated in the context of fragment-screening campaigns at the Diamond Light Source. It is routinely used to analyse projects comprising 1000 data sets or more, and therefore scales well to even very large ligand-design projects.

  17. Grazing-incidence small-angle X-ray scattering in a twofold rough-interface medium: a new theoretical approach using the q-eigenwave formalism.

    PubMed

    Chukhovskii, F N; Roshchin, B S

    2015-11-01

    Based on the rigorous Green function formalism to describe the grazing-incidence small-angle X-ray scattering (GISAXS) problem, a system of two linked integral equations is derived with respect to amplitudes of the reflected and transmitted plane q-eigenwaves (eigenstate functions) propagating through two homogeneous media separated from each other by a rough surface interface. To build up the coupled solutions of these basic equations beyond the perturbation theory constraint 2kσθ0 < 1, a simple iteration procedure is proposed as opposed to the self-consistent wave approach [Chukhovskii (2011). Acta Cryst. A67, 200-209; Chukhovski (2012). Acta Cryst. A68, 505-512]. Using the first-order iteration, analytical expressions for the averaged specular and non-specular scattering intensity distributions have been obtained. These expressions are further analysed in terms of the GISAXS parameters {k, θ, θ0} and surface finish ones {σ, l, h}, where θ and θ0 are the scattering and incidence angles of the X-rays, respectively, σ is the root-mean-square roughness, l is the correlation length, h is the fractal surface model index, k = 2π/λ, and λ is the X-ray wavelength. A direct way to determine the surface finish parameters from the experimental specular and diffuse scattering indicatrix scan data is discussed for an example of GISAXS measurements from rough surfaces of α-quartz and CdTe samples.

  18. (2,2′-Bipyrid­yl-κ2 N,N′)bis­(η5-penta­methyl­cyclo­penta­dien­yl)barium

    PubMed Central

    Kazhdan, Daniel; Rozenel, Sergio S.

    2013-01-01

    In the title compound, [Ba(C10H15)2(C10H8N2)], the Ba—N distances are 2.798 (3) and 2.886 (3) Å, and the Cp ring centroid distances to Ba2+ are 2.7291 (7) and 2.7192 (9) Å. The angle between the N atoms in the bypyridine ligand and the metal ion is 56.80 (8)° and the N—C—C—N torsion angle in the bi­pyridine ligand is 1.7 (4)°. The bi­pyridine ligand is almost planar, the dihedral angle formed by the intersection of the planes defined by the pyridyl rings being 3.04 (19)°, and the angle between the plane defined by the Ba2+ ion and the two bipyridyl N atoms and the plane defined by the 12 atoms of the bi­pyridine ligand is 10.2 (3)°. The average Ba—N and Ba—centroid distances are 0.16 and 0.14 Å longer, respectively, than the equivalent distances in the isotypic strontium compound [Kazhdan et al. (2008 ▶). Acta Cryst. E64, m1134]. This difference is in accord with the difference between the ionic radii of 0.16 Å suggested by Shannon [Acta Cryst. (1976 ▶), A32, 751–767]. PMID:24109262

  19. (2,2'-Bipyrid-yl-κ(2) N,N')bis-(η(5)-penta-methyl-cyclo-penta-dien-yl)barium.

    PubMed

    Kazhdan, Daniel; Rozenel, Sergio S

    2013-01-01

    In the title compound, [Ba(C10H15)2(C10H8N2)], the Ba-N distances are 2.798 (3) and 2.886 (3) Å, and the Cp ring centroid distances to Ba(2+) are 2.7291 (7) and 2.7192 (9) Å. The angle between the N atoms in the bypyridine ligand and the metal ion is 56.80 (8)° and the N-C-C-N torsion angle in the bi-pyridine ligand is 1.7 (4)°. The bi-pyridine ligand is almost planar, the dihedral angle formed by the intersection of the planes defined by the pyridyl rings being 3.04 (19)°, and the angle between the plane defined by the Ba(2+) ion and the two bipyridyl N atoms and the plane defined by the 12 atoms of the bi-pyridine ligand is 10.2 (3)°. The average Ba-N and Ba-centroid distances are 0.16 and 0.14 Å longer, respectively, than the equivalent distances in the isotypic strontium compound [Kazhdan et al. (2008 ▶). Acta Cryst. E64, m1134]. This difference is in accord with the difference between the ionic radii of 0.16 Å suggested by Shannon [Acta Cryst. (1976 ▶), A32, 751-767].

  20. The XChemExplorer graphical workflow tool for routine or large-scale protein–ligand structure determination

    PubMed Central

    Krojer, Tobias; Talon, Romain; Pearce, Nicholas; Douangamath, Alice; Brandao-Neto, Jose; Dias, Alexandre; Marsden, Brian

    2017-01-01

    XChemExplorer (XCE) is a data-management and workflow tool to support large-scale simultaneous analysis of protein–ligand complexes during structure-based ligand discovery (SBLD). The user interfaces of established crystallo­graphic software packages such as CCP4 [Winn et al. (2011 ▸), Acta Cryst. D67, 235–242] or PHENIX [Adams et al. (2010 ▸), Acta Cryst. D66, 213–221] have entrenched the paradigm that a ‘project’ is concerned with solving one structure. This does not hold for SBLD, where many almost identical structures need to be solved and analysed quickly in one batch of work. Functionality to track progress and annotate structures is essential. XCE provides an intuitive graphical user interface which guides the user from data processing, initial map calculation, ligand identification and refinement up until data dissemination. It provides multiple entry points depending on the need of each project, enables batch processing of multiple data sets and records metadata, progress and annotations in an SQLite database. XCE is freely available and works on any Linux and Mac OS X system, and the only dependency is to have the latest version of CCP4 installed. The design and usage of this tool are described here, and its usefulness is demonstrated in the context of fragment-screening campaigns at the Diamond Light Source. It is routinely used to analyse projects comprising 1000 data sets or more, and therefore scales well to even very large ligand-design projects. PMID:28291762

  1. Morphotropism: link between the isostructurality, polymorphism and (stereo)isomerism of organic crystals.

    PubMed

    Kálmán, Alajos

    2005-10-01

    An ongoing analysis of the supramolecular self-assembly of disubstituted cycloalkanes has led to the discovery of seven packing patterns built up from hydrogen-bonded homo- and heterochiral chains of racemic molecules, associated in either antiparallel or parallel arrays [Kálmán et al. (2001). Acta Cryst. B57, 539-550]. Two further patterns have been revealed in the close packing of analogous alicyclic beta-amino acids [Fábián et al. (2005). Cryst. Growth Des. 5, 773-782]. Since each pattern is represented by at least one crystal structure, the chemical similarity and crystallographic forms of these crystals have facilitated the recognition that these patterns differ by one or two rotation(s) of the common motifs (e.g. dimers, tetramers, helices etc.), or the whole pattern may rotate through 180 degrees in an oblique unit cell. Such non-crystallographic--with the exception of polymorphism--virtual rotations as a whole may be denoted by the expression morphotropism. According to Kitaigorodskii [(1961), Organic Chemical Crystallography, pp. 222-231. New York: Consultants Bureau], morphotropism is an attempt to keep the packing coefficient above 0.6 whenever there are alternative possibilities for the structures of closely related molecules. It has been found that crystals of stereoisomers are also frequently related by such virtual rotations. Similarly, non-crystallographic rotations effect bridges between homostructural crystals [Kálmán et al. (1993b). Acta Cryst. B49, 1039-1049] and occasionally hallmark the polymorphism of organic compounds [Kálmán et al. (2003) J. Am. Chem. Soc. 125, 34-35]. In polymorphs, however, such rotations really transform one molecule into another in order to achieve a better packing mediated by solvents, temperature etc.

  2. Introduction to a Theory of Language Planning. Acta Universitatis Upsaliensis, Studia Philologiae Scandinavicae Upsaliensia, 6.

    ERIC Educational Resources Information Center

    Tauli, Valter

    Although technical and social engineering and planning have made tremendous progress, an almost prescientific attitude regarding language planning still prevails in some linguistic circles. (Language planning is defined here as the "methodical activity of regulating and improving existing languages or creating new common regional, national or…

  3. Digitalization of "Acta Stomatologica Croatica" Journal (1966;1 - 1999;33).

    PubMed

    Borić, Vesna

    2014-09-01

    Modern documents, scientific articles and books are primarily issued in electronic form and their availability depends on the publisher's, or the document owner's, business ethics. The primary purpose of publishing a scientific article is to communicate with the scientific and professional community; therefore, the published article has to be available worldwide. The question is: Who really needs scientific papers from the 1960's? In cases of brilliant and bold visionaries, new concepts and scientific discoveries often come before their time; hence they have to be "reinvented" decades later. Besides, the scientists of today can enter the spiritual spheres of their professional ancestors and give respect to their legacy.
We have processed more than 1 200 articles published by 1999 and entered more than
6 000 names and surnames of authors.

  4. Digitalization of “Acta Stomatologica Croatica” Journal (1966;1 – 1999;33)

    PubMed Central

    Borić, Vesna

    2014-01-01

    Summary Modern documents, scientific articles and books are primarily issued in electronic form and their availability depends on the publisher's, or the document owner's, business ethics. The primary purpose of publishing a scientific article is to communicate with the scientific and professional community; therefore, the published article has to be available worldwide. The question is: Who really needs scientific papers from the 1960's? In cases of brilliant and bold visionaries, new concepts and scientific discoveries often come before their time; hence they have to be "reinvented" decades later. Besides, the scientists of today can enter the spiritual spheres of their professional ancestors and give respect to their legacy.
We have processed more than 1 200 articles published by 1999 and entered more than
6 000 names and surnames of authors. PMID:27688363

  5. Acoustic Cluster Therapy (ACT)--A novel concept for ultrasound mediated, targeted drug delivery.

    PubMed

    Sontum, Per; Kvåle, Svein; Healey, Andrew John; Skurtveit, Roald; Watanabe, Rira; Matsumura, Manabu; Østensen, Jonny

    2015-11-30

    A novel approach for ultrasound (US) mediated drug delivery - Acoustic Cluster Therapy (ACT) - is proposed, and basic characteristics of the ACT formulation are elucidated. The concept comprises administration of free flowing clusters of negatively charged microbubbles and positively charged microdroplets. The clusters are activated within the target pathology by diagnostic US, undergo an ensuing liquid-to-gas phase shift and transiently deposit 20-30 μm large bubbles in the microvasculature, occluding blood flow for ∼5-10 min. Further application of US will induce biomechanical effects that increases the vascular permeability, leading to a locally enhanced extravasation of components from the vascular compartment (e.g. released or co-administered drugs). Methodologies are detailed for determination of vital in-vitro characteristics of the ACT compound; cluster concentration and size distribution. It is shown how these attributes can be engineered through various formulation parameters, and their significance as predictors of biological behaviour, such as deposit characteristics, is demonstrated by US imaging in a dog model. Furthermore, in-vivo properties of the activated ACT bubbles are studied by intravital microscopy in a rat model, confirming the postulated behaviour of the concept.

  6. Ada (Tradename) Compiler Validation Summary Report: TeleSoft TeleGen2 E68, Version 3.11. Host: MicroVAX II, Targets: Motorola 68020, 68010 Tektronix 8540 (M68010 CPU),

    DTIC Science & Technology

    1986-09-24

    Testing, Ada Validation Office, AVO, Ada Validation Facility, AVF, ANSI/MIL-STD- 1815A, Ada Joint Program Office, AJPO 20. ABS TRAC T (Continue on reverse...test SI results ara written to tha tyneenead buffor on the host comrouter usin the $1 sami line Vtt wer used for downlcading. $ £ TSAJA /2OgNLZA - w

  7. A triclinic polymorph of bis-(μ(2)-ethane-thiol-ato)-1:2κS:S;3:4κS:S-(μ(4)-disulfido-1:2:3:4κS:S:S':S')tetra-kis-[tricarbonyl-iron(II)](2 Fe-Fe).

    PubMed

    Si, Youtao; Chen, Hui; Chen, Chang Neng

    2011-06-01

    Next to the monoclinic polymorph [Cheng et al. (2005 ▶). Acta Cryst. E61, m892-m894], the triclinic title compound, [Fe(4)(C(2)H(5)S)(2)(S(2))(CO)(12)], is the second known form of this composition. The structure is composed of an [Fe(2)(C(2)H(5)S)(S)(CO)(6)] subcluster, which is linked to its counterpart by an inversion centre located at the mid-point of the central disulfide bond. The Fe(2)S(2) core of each subcluster exhibits a butterfly-like shape, with two S atoms bridging two Fe atoms. In the subcluster, each Fe atom is coordinated in a distorted octa-hedral coordination by three terminal carbonyl C atoms, two S atoms and one Fe atom. The crystal packing is accomplished through van der Waals inter-actions.

  8. Pitfalls of data mining: triclinic polymorph of 2,2-aziridinedicarboxamide revisited.

    PubMed

    Podsiadło, Marcin; Dziubek, Kamil; Katrusiak, Andrzej

    2007-02-01

    Several procedures have been employed for validating structural models refined on poor quality single-crystal diffraction data. Analysis of intra- and intermolecular distances in the structures of 2,2-aziridinedicarboxamide polymorphs proved to be a robust means, and a means independent of the chosen unit cell and symmetry, of detecting several incorrect atom-type assignments in the reported structure of the triclinic polymorph of 2,2-aziridinedicarboxamide [Brückner (1982). Acta Cryst. B38, 2405-2408]. The corrected model, refined in the space group P1, rules out the existence of any conformational polymorphism in this compound. Small differences in the powder-diffraction patterns calculated for the original and corrected structures of the triclinic polymorph illustrate the sensitivity of the above method for polymorph validation.

  9. A triclinic polymorph of (E)-2-(1-hy-droxy-3-phenyl-prop-2-en-1-yl-idene)-4,5-dimeth-oxy-cyclo-pent-4-ene-1,3-dione.

    PubMed

    Hosseinzadeh, Masoumeh; Mukhtar, Mat Ropi; Khalilzadeh, Mohammad Ali; Khaledi, Hamid

    2012-02-01

    The title compound, C(16)H(14)O(5), is a triclinic polymorph of a previously reported monoclinic structure [Hosseinzadeh et al. (2011 ▶). Acta Cryst. E67, o1544]. The mol-ecule is roughly planar, the r.m.s. deviation from the least-squares plane of all non-H atoms being 0.092 Å. In the crystal, adjacent mol-ecules are linked through C-H⋯O hydrogen bonds into an infinite two-dimensional network parallel to (011). The layers are further connected via C-H⋯π inter-actions, forming a three-dimensional structure. Intra-molecular O-H⋯O and C-H⋯O hydrogen bonds are also observed.

  10. A triclinic polymorph of (E)-2-(2-nitro-ethen-yl)furan.

    PubMed

    Li, Lin; Yu, Bo

    2010-07-03

    The title compound, C(6)H(5)NO(3), crystallizes in the triclinic system with six independent mol-ecules in the asymmetric unit. In a previous study, the structure of the title compound was determined in the monoclinic P2(1)/n space group at 100 K [Valerga et al. (2009 ▶). Acta Cryst. E65, o1979]. All six independent mol-ecules display an E configuration about the C=C double bond, with the dihedral angles between the planes of the furan rings and the nitro-alkenyl groups ranging from 0.61 (7) to 5.03 (7)°. The crystal structure is stabilized by inter-molecular C-H⋯O hydrogen-bonding inter-actions.

  11. A triclinic modification of 5,5'-dinitro-2,2'-dithio-dipyridine.

    PubMed

    Brito, Iván; Mundaca, Aldo; Cárdenas, Alejandro; López-Rodríguez, Matías

    2007-12-06

    The asymmetric unit of the title compound, C(10)H(6)N(4)O(4)S(2), contains two independent but similar mol-ecules. The structure is a triclinic polymorph of the monoclinic structure reported previously [Brito, Mundaca, Cárdenas, López-Rodríguez & Vargas (2007 ▶). Acta Cryst. E63, o3351-o3352]. The most obvious difference between the two polymorphs is the C-S-S-C torsion angle [-80.13 (16), -79.8 (2) and 0° for the two mol-ecules of the triclinic polymorph and the monoclinic polymorph, respectively]. The crystal structure of the title compound has two intra-molecular C-H⋯S inter-actions with average H⋯S distances of 2.69 Å, whereas this kind of inter-action is not evident in the monoclinic polymorph.

  12. Crystal structure of bis­{1-[(E)-(2-meth­oxy­phen­yl)diazen­yl]naphthalen-2-olato-κ3 O,N 2,O′}copper(II) containing an unknown solvate

    PubMed Central

    Chetioui, Souheyla; Hamdouni, Noudjoud; Rouag, Djamil-Azzeddine; Bouaoud, Salah Eddine; Merazig, Hocine

    2015-01-01

    The title complex, [Cu(C17H13N2O2)2], crystallizes with two independent mol­ecules in the asymmetric unit. Each CuII atom has a distorted ocahedral coordination environment defined by two N atoms and four O atoms from two tridentate 1-[(E)-(2-meth­oxy­phen­yl)diazen­yl]naphthalen-2-olate ligands. In the crystal, the two mol­ecules are linked via weak C—H⋯O hydrogen bonds which in turn stack parallel to [010]. A region of disordered electron density, most probably disordered methanol solvent molecules, was corrected for using the SQUEEZE routine in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. Their formula mass and unit-cell characteristics were not taken into account during refinement. PMID:26594536

  13. A redetermination from the original data of the crystal structure of 2-amino-4,6-di-meth-oxy-pyrimidin-1-ium 4-amino-benzoate.

    PubMed

    Fábry, Jan

    2016-04-01

    The title structure, C6H9.5N3O2 (0.5+)·C7H6.5NO2 (0.5-), which might be named schematically as 2-amino-4,6-di-meth-oxy-pyrimidine-(μ2-hydrogen)-4-amino-benzoate to indicate a bridging H atom, has been redetermined from the data published by Thanigaimani, Mu-thiah & Lynch [Acta Cryst. (2006), E62, o2976-o2978]. The improvement of the present redetermination consists in a released geometry of the primary amine groups, which were originally assumed to be planar, as well as in a redetermination of the position of the hy-droxy H atom. This H atom, whose parameters were originally constrained, turns out to be situated about the centre of the O⋯N hydrogen bond in two disordered positions with occupancies of 0.5 each.

  14. Extending the S-FFT direct-methods algorithm to density functions with positive and negative peaks. XIV.

    PubMed

    Rius, Jordi; Frontera, Carles

    2008-11-01

    Some years ago the direct-methods origin-free modulus sum function (S) was adapted to the processing of intensity data from density functions with positive and negative peaks [Rius, Miravitlles & Allmann (1996). Acta Cryst. A52, 634-639]. That implementation used phase relationships explicitly. Although successfully applied to different situations where the number of reflections was small, its generalization to larger problems required avoiding the time-consuming manipulation of quartet terms. To circumvent this limitation, a modification of the recently introduced S-FFT algorithm (that maximizes S with only Fourier transforms) is presented here. The resulting S2-FFT algorithm is highly effective for crystal structures with at least one moderate scatterer in the unit cell. Test calculations have been performed on conventional single-crystal X-ray diffraction data, on neutron diffraction data of compounds with negative scatterers and on intensities of superstructure reflections to solve difference structures.

  15. Improving the direct-methods sign-unconstrained S-FFT algorithm. XV.

    PubMed

    Rius, Jordi; Frontera, Carles

    2009-11-01

    In order to extend the application field of the direct-methods S-FFT phase-refinement algorithm to density functions with positive and negative peaks, the equal-sign constraint was removed from its definition by combining rho(2) with an appropriate density function mask [Rius & Frontera (2008). Acta Cryst. A64, 670-674]. This generalized algorithm (S(2)-FFT) was shown to be highly effective for crystal structures with at least one moderate scatterer in the unit cell but less effective when applied to structures with only light scatterers. To increase the success rate in this second case, the mask has been improved and the convergence rate of S(2)-FFT has been investigated. Finally, a closely related but simpler phase-refinement function (S(m)) combining rho (instead of rho(2)) with a new mask is introduced. For simple cases at least this can also treat density peaks in the absence of the equal-sign constraint.

  16. Patterson function and δ recycling: derivation of the phasing equations.

    PubMed

    Rius, Jordi

    2012-05-01

    Two phasing equations based on the Fourier syntheses δ(P) = T(-1)[(E(2) - )exp(iφ)] and δ(M) = T(-1)[(E - )exp(iφ)] were recently described [Rius (2012). Acta Cryst. A 68, 77-81] (E is the quasi-normalized structure factor and is the average over all reflections). These equations were found by comparison with the direct methods origin-free modulus sum function and constitute the core of the `δ recycling' phasing procedure. The derivation of these phasing equations from the minimization of a residual (R(P)) between two differently calculated density functions (one of them including the positivity constraint) is shown.

  17. A direct phasing method based on the origin-free modulus sum function and the FFT algorithm. XII.

    PubMed

    Rius, Jordi; Crespi, Anna; Torrelles, Xavier

    2007-03-01

    An alternative way of refining phases with the origin-free modulus sum function S is shown that, instead of applying the tangent formula in sequential mode [Rius (1993). Acta Cryst. A49, 406-409], applies it in parallel mode with the help of the fast Fourier transform (FFT) algorithm. The test calculations performed on intensity data of small crystal structures at atomic resolution prove the convergence and hence the viability of the procedure. This new procedure called S-FFT is valid for all space groups and especially competitive for low-symmetry ones. It works well when the charge-density peaks in the crystal structure have the same sign, i.e. either positive or negative.

  18. trans-Dichloridobis{dicyclo-hex-yl[4-(dimethyl-amino)-phen-yl]phosphane-κP}platinum(II) dichloro-methane disolvate.

    PubMed

    Davis, Wade L; Meijboom, Reinout

    2012-12-01

    In the title complex, trans-[PtCl2{P(C6H11)2(4-Me2NC6H4)}2]·2CH2Cl2, the Pt(II) atom is located on an inversion centre, resulting in a trans-square-planar geometry. Important geometric parameters are the Pt-P and Pt-Cl bond lengths of 2.3258 (6) and 2.3106 (6) Å, respectively, and the P-Pt-Cl angles of 89.64 (2) and 90.36 (2)°. The effective cone angle for the dicyclo-hex-yl[4-(dimethyl-amino)-phen-yl]phosphane unit was calculated to be 164°. The compound crystallizes with two dichloro-methane solvent mol-ecules; one of which is severely disordered and was treated using the SQUEEZE routine in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155].

  19. Crystal structure of bis­[tetra­kis­(tri­phenyl­phosphane-κP)silver(I)] (nitrilo­tri­acetato-κ4 N,O,O′,O′′)(tri­phenyl­phosphane-κP)argentate(I) with an unknown amount of methanol as solvate

    PubMed Central

    Noll, Julian; Korb, Marcus; Lang, Heinrich

    2016-01-01

    The structure of the title compound, [Ag(C18H15P)4]2[Ag(C6H6NO6)(C18H15P)], exhibits trigonal (P-3) symmetry, with a C 3 axis through all three complex ions, resulting in an asymmetric unit that contains one third of the atoms present in the formula unit. The formula unit thus contains two of the cations, one anion and disordered mol­ecules of methanol as the packing solvent. Attempts to refine the solvent model were unsuccessful, indicating uninter­pretable disorder. Thus, the SQUEEZE procedure in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9–18] was applied, accounting for 670 electrons per unit cell, representing approximately 18 mol­ecules of methanol in the formula unit. The stated crystal data for M r, μ etc do not take these into account. PMID:27006796

  20. Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data.

    PubMed

    Palatinus, Lukáš; Corrêa, Cinthia Antunes; Steciuk, Gwladys; Jacob, Damien; Roussel, Pascal; Boullay, Philippe; Klementová, Mariana; Gemmi, Mauro; Kopeček, Jaromír; Domeneghetti, M Chiara; Cámara, Fernando; Petříček, Václav

    2015-12-01

    The recently published method for the structure refinement from three-dimensional precession electron diffraction data using dynamical diffraction theory [Palatinus et al. (2015). Acta Cryst. A71, 235-244] has been applied to a set of experimental data sets from five different samples - Ni2Si, PrVO3, kaolinite, orthopyroxene and mayenite. The data were measured on different instruments and with variable precession angles. For each sample a reliable reference structure was available. A large series of tests revealed that the method provides structure models with an average error in atomic positions typically between 0.01 and 0.02 Å. The obtained structure models are significantly more accurate than models obtained by refinement using kinematical approximation for the calculation of model intensities. The method also allows a reliable determination of site occupancies and determination of absolute structure. Based on the extensive tests, an optimal set of the parameters for the method is proposed.

  1. Triclinic modification of N-[(1,1-di-methyl-ethoxy)carbon-yl]-3-[(R)-prop-2-en-1-ylsulfin-yl]-(R)-alanine ethyl ester at 120 (1) K.

    PubMed

    Singh, Suneel P; Verdu, Marcus J; Lough, Alan J; Schwan, Adrian L

    2009-05-23

    There are two independent mol-ecules in the asymmetric unit of the title compound, C(13)H(23)NO(5)S. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link mol-ecules into two independent one-dimensional chains along [100]. The crystal studied was found to be a non-merohedral twin with a ratio of 0.615 (6):0.385 (1) for the refined components. At 200 (1) K [Singh et al. (2009 ▶). Acta Cryst. E65, o1385-o1386] the crystal structure of the title compound contains one disordered mol-ecule in the asymmetric unit of a monoclinic unit cell.

  2. 3-[1-(3-Hy­droxy­benz­yl)-1H-benzimid­azol-2-yl]phenol dimethyl sulfoxide monosolvate

    PubMed Central

    Quezada-Miriel, Magdalena; Avila-Sorrosa, Alcives; German-Acacio, Juan Manuel; Reyes-Martínez, Reyna; Morales-Morales, David

    2012-01-01

    Crystals of the title compound were obtained as a 1:1 dimethyl sulfoxide solvate, C20H16N2O2·C2H6O. The mol­ecular conformation of the organic mol­ecule is similar to that in the previously reported unsolvated structure [Eltayeb et al. (2009 ▶). Acta Cryst. E65, o1374–o1375]. Thus, the dihedral angles formed by the benzimidazole moiety with the two benzene rings are 57.54 (4) and 76.22 (5)°, and the dihedral angle between the benzene rings is 89.23 (5)°. In the crystal, a three-dimensional network features O—H⋯O, O—H⋯N and O—H⋯S hydrogen bonds, as well as C—H⋯O and C—H⋯π inter­actions. PMID:23125815

  3. A second monoclinic polymorph of (E)-phen­yl(pyridin-2-yl)methanone oxime

    PubMed Central

    Rodríguez-Mora, Monserrath I.; Reyes-Martínez, Reyna; Flores-Alamo, Marcos; García, Juventino J.; Morales-Morales, David

    2013-01-01

    The title compound, C12H10N2O, a second monoclinic poly­morph of (E)-phen­yl(pyridin-2-yl)methanone oxime crystallizes in the space group P21/n (Z = 4). The previously reported polymorph [Taga et al. (1990 ▶). Acta Cryst. C46, 2241–2243] occurs in the space group C2/c (Z = 8). In the crystal, pairs of bifurcated O—H⋯(N,O) hydrogen bonds link the mol­ecules into inversion dimers. The dimers are linked by C—H⋯π inter­actions, forming a linear arrangement. The dihedral angle between the pyridine and phenyl rings is 67.70 (8)°. PMID:23424575

  4. Improving the Quality of Protein Crystals Using Stirring Crystallization

    NASA Astrophysics Data System (ADS)

    Adachi, Hiroaki; Matsumura, Hiroyoshi; Niino, Ai; Takano, Kazufumi; Kinoshita, Takayoshi; Warizaya, Masaichi; Inoue, Tsuyoshi; Mori, Yusuke; Sasaki, Takatomo

    2004-04-01

    Recent reports state that a high magnetic field improves the crystal quality of bovine adenosine deaminase (ADA) with an inhibitor [Kinoshita et al.: Acta Cryst. D59 (2003) 1333]. In this paper, we examine the effect of stirring solution on ADA crystallization using a vapor-diffusion technique with rotary and figure-eight motion shakers. The probability of obtaining high-quality crystals is increased with stirring in a figure-eight pattern. Furthermore, rotary stirring greatly increased the probability of obtaining high-quality crystals, however, nucleation time was also increased. The crystal structure with the inhibitor was determined at a high resolution using a crystal obtained from a stirred solution. These results indicate that stirring with simple equipment is as useful as the high magnetic field technique for protein crystallization.

  5. A triclinic polymorph of (−)-(S)-N-benzyl-2-[(R)-6-fluoro­chroman-2-yl]-2-hy­droxy­ethanaminium bromide

    PubMed Central

    Rousselin, Yoann; Laureano, Hugo; Clavel, Alexandre

    2013-01-01

    The title salt, C18H21FNO2 +·Br−, determined at 115 K, crystallizes in the triclinic space group P1. The previously reported polymorph occurs in the monoclinic space group P21 and has two independent mol­ecules in the asymmetric unit [Peeters et al. (1993 ▶). Acta Cryst. C49, 2157–2160]. In the title molecule, the pyran rings adopt half-chair conformations. The absolute configuration is S for the hy­droxy-bearing C atom and R for the asymmetric C atom in the di­hydro­pyran unit. In the crystal, the components are linked by N—H⋯Br and O—H⋯Br hydrogen bonds, forming chains along the c-axis direction. The crystal studied was refined as an inversion twin. PMID:24860291

  6. Redetermination of the borax structure from laboratory X-ray data at 145 K.

    PubMed

    Gainsford, Graeme J; Kemmitt, Tim; Higham, Caleb

    2008-04-23

    THE TITLE COMPOUND, SODIUM TETRABORATE DECAHYDRATE (MINERAL NAME: borax), Na(2)[B(4)O(5)(OH)(4)]·8H(2)O, has been studied previously using X-ray [Morimoto (1956). Miner. J.2, 1-18] and neutron [Levy & Lisensky (1978). Acta Cryst. B34, 3502-3510] diffraction data. The structure contains tetra-borate anions [B(4)O(5)(OH)(4)](2-) with twofold rotation symmetry, which form hydrogen-bonded chains, and [Na(H(2)O)(6)] octa-hedra that form zigzag chains [Na(H(2)O)(4/2)(H(2)O)(2/1)]. The O-H bond distances obtained from the present redetermination at 145 K are shorter than those in the neutron study by an average of 0.127 (19) Å.

  7. Crystal structure of rubidium peroxide ammonia disolvate.

    PubMed

    Grassl, Tobias; Korber, Nikolaus

    2017-02-01

    The title compound, Rb2O2·2NH3, has been obtained as a reaction product of rubidium metal dissolved in liquid ammonia and glucuronic acid. As a result of the low-temperature crystallization, a disolvate was formed. To our knowledge, only one other solvate of an alkali metal peroxide is known: Na2O2·8H2O has been reported by Grehl et al. [Acta Cryst. (1995), C51, 1038-1040]. We determined the peroxide bond length to be 1.530 (11) Å, which is in accordance with the length reported by Bremm & Jansen [Z. Anorg. Allg. Chem. (1992), 610, 64-66]. One of the ammonia solvate molecules is disordered relative to a mirror plane, with 0.5 occupancy for the corresponding nitrogen atom.

  8. Crystal structure of rubidium peroxide ammonia disolvate

    PubMed Central

    Grassl, Tobias; Korber, Nikolaus

    2017-01-01

    The title compound, Rb2O2·2NH3, has been obtained as a reaction product of rubidium metal dissolved in liquid ammonia and glucuronic acid. As a result of the low-temperature crystallization, a disolvate was formed. To our knowledge, only one other solvate of an alkali metal peroxide is known: Na2O2·8H2O has been reported by Grehl et al. [Acta Cryst. (1995), C51, 1038–1040]. We determined the peroxide bond length to be 1.530 (11) Å, which is in accordance with the length reported by Bremm & Jansen [Z. Anorg. Allg. Chem. (1992), 610, 64–66]. One of the ammonia solvate molecules is disordered relative to a mirror plane, with 0.5 occupancy for the corresponding nitrogen atom. PMID:28217342

  9. Crystal structure of 4-(tri­methyl­germ­yl)benzoic acid

    PubMed Central

    Knauer, Lena; Barth, Eva R.; Golz, Christopher; Strohmann, Carsten

    2015-01-01

    The title compound, [Ge(CH3)3(C7H5O2)], was obtained as a by-product in the synthesis of the corresponding aldehyde. Two slightly different mol­ecules are present in the asymmetric unit. In both mol­ecules, the geometry of the aromatic ring plane is distorted by varying intensities. Additionally, the Ge atoms deviate from the mean aromatic ring planes. Whereas the distance of the Ge atom to the ring plane is only 0.101 (4) Å in the first mol­ecule, this distance is increased to 0.210 (4) Å in the second. In the crystal structure, centrosymmetric O—H⋯O hydrogen-bonded dimers are formed. The title compound is isostructural with the Si analogue [Haberecht et al. (2004 ▸). Acta Cryst. E60, o329–0330]. PMID:26090151

  10. Acetonitrile­bis­(2,9-dimethyl-1,10-phen­an­throline)copper(II) bis­(tetra­fluorido­borate)

    PubMed Central

    Watton, Stephen P.

    2010-01-01

    The title compound, [Cu(CH3CN)(C12H12N2)2](BF4)2, crystallizes with two copper-containing cations and four tetra­fluoro­borate anions in the asymmetric unit. The structure represents a second crystal form of the salt, the first being an acetonitrile solvate [Watton (2009 ▶). Acta Cryst. E65, m585–m586]. The complex cation has a distorted trigonal-bipyramidal geometry, whereas the previous structure exhibits a distorted square-pyramidal geometry. One of the four BF4 − counter-ions is disordered, with a refined site occupancy of 0.8615 (17):0.1385 (17). PMID:21588869

  11. Refining a model electron-density map via the Phantom Derivative method.

    PubMed

    Burla, Maria Cristina; Carrozzini, Benedetta; Cascarano, Giovanni Luca; Giacovazzo, Carmelo; Polidori, Giampiero

    2015-09-01

    The Phantom Derivative (PhD) method [Giacovazzo (2015), Acta Cryst. A71, 483-512] has recently been described for ab initio and non-ab initio phasing. It is based on the random generation of structures with the same unit cell and the same space group as the target structure (called ancil structures), which are used to create derivatives devoid of experimental diffraction amplitudes. In this paper, the non-ab initio variant of the method was checked using phase sets obtained by molecular-replacement techniques as a starting point for phase extension and refinement. It has been shown that application of PhD is able to extend and refine phases in a way that is competitive with other electron-density modification techniques.

  12. Tetra­methyl 1,1,2-triphenyl-2H-1λ5-phosphole-2,3,4,5-tetra­carboxyl­ate

    PubMed Central

    Krawczyk, Krzysztof K.; Wojtasiewicz, Krystyna; Maurin, Jan K.; Gronowska, Ewa; Czarnocki, Zbigniew

    2010-01-01

    The title compound, C30H27O8P (1), was formed as one of two products {(1) and (2) [Krawczyk et al. (2010 ▶). Acta Cryst. E66 (cv2753)]} in the reaction of dimethyl acetyl­enedicarboxyl­ate with triphenyl­phosphine. The mol­ecule of (1) consists of a five-membered ring, in which the P atom is incorporated. One of the phenyl groups of the triphenyl­phosphine migrated to a vicinal C atom during the reaction. The five-membered ring of (1) is corrugated [r.m.s. deviation = 0.0719 (8) Å], whereas that in compound (2) is planar, the r.m.s. deviation being only 0.009 (2) Å. PMID:21588988

  13. Crystal structure of {bis-[2-(3,5-di-methyl-pyrazol-1-yl-κN (2))eth-yl]amine-κN}chlorido-platinum(II) chloride dihydrate.

    PubMed

    Mendoza, María de Los Angeles; Bernès, Sylvain; Mendoza-Díaz, Guillermo

    2015-04-01

    The title complex, [PtCl(C14H23N5)]Cl·2H2O, is isomorphous with the Pd(II) compound characterized previously [Mendoza, Bernès & Mendoza-Díaz (2006 ▶). Acta Cryst. E62, m2934-m2936]. The angle between pyrazole mean planes in the main ligand is 88.3 (4)°, similar to that observed in the Pd(II) analogue [87.62 (11)°]. This tridentate ligand adopts a conformation approximating a twofold symmetry, allowing its coordination to the metal atom, together with a chloride ligand, in an almost perfect square-planar geometry. A chloride anion and two water mol-ecules in the asymmetric unit form a hydrogen-bonded network connected to the complex mol-ecules in the crystal via the NH amine groups, forming chains along [100].

  14. Crystal structure of {bis­[2-(3,5-di­methyl­pyrazol-1-yl-κN 2)eth­yl]amine-κN}chlorido­platinum(II) chloride dihydrate1

    PubMed Central

    Mendoza, María de los Angeles; Bernès, Sylvain; Mendoza-Díaz, Guillermo

    2015-01-01

    The title complex, [PtCl(C14H23N5)]Cl·2H2O, is isomorphous with the PdII compound characterized previously [Mendoza, Bernès & Mendoza-Díaz (2006 ▸). Acta Cryst. E62, m2934–m2936]. The angle between pyrazole mean planes in the main ligand is 88.3 (4)°, similar to that observed in the PdII analogue [87.62 (11)°]. This tridentate ligand adopts a conformation approximating a twofold symmetry, allowing its coordination to the metal atom, together with a chloride ligand, in an almost perfect square-planar geometry. A chloride anion and two water mol­ecules in the asymmetric unit form a hydrogen-bonded network connected to the complex mol­ecules in the crystal via the NH amine groups, forming chains along [100]. PMID:26029421

  15. Direct-method SAD phasing with partial-structure iteration: towards automation.

    PubMed

    Wang, J W; Chen, J R; Gu, Y X; Zheng, C D; Fan, H F

    2004-11-01

    The probability formula of direct-method SAD (single-wavelength anomalous diffraction) phasing proposed by Fan & Gu (1985, Acta Cryst. A41, 280-284) contains partial-structure information in the form of a Sim-weighting term. Previously, only the substructure of anomalous scatterers has been included in this term. In the case that the subsequent density modification and model building yields only structure fragments, which do not straightforwardly lead to the complete solution, the partial structure can be fed back into the Sim-weighting term of the probability formula in order to strengthen its phasing power and to benefit the subsequent automatic model building. The procedure has been tested with experimental SAD data from two known proteins with copper and sulfur as the anomalous scatterers.

  16. Crystal structure of the monoclinic phase (phase IV) of bis­(tetra­methyl­ammonium) tetra­chlorido­cuprate(II)

    PubMed Central

    Seck, Gorgui Awa; Diop, Libasse; Oliver, Allen G.

    2017-01-01

    The crystal structure of the low-temperature monoclinic phase of the title compound, [(CH3)4N]2[CuCl4], was determined at 120 K. The structure of the room-temperature phase has been determined in the ortho­rhom­bic space group Pmcm [Morosin & Lingafelter (1961 ▸). J. Phys. Chem. 50–51; Clay et al. (1975 ▸). Acta Cryst. B31 289–290]. The asymmetric unit consists of one discrete tetra­chlorido­cuprate anion with a distorted tetra­hedral geometry and two tetra­methyl­ammonium cations. In the crystal, the cations and the anions are linked via weak C—H⋯Cl hydrogen bonds. PMID:28316808

  17. Reinvestigation of the crystal structure of lautite, CuAsS

    PubMed Central

    Bindi, Luca; Catelani, Tiziano; Chelazzi, Laura; Bonazzi, Paola

    2008-01-01

    The crystal structure of the mineral lautite (copper arsenic sulfide), CuAsS, previously described as either centrosymmetric [Pnma; Marumo & Nowacki (1964 ▶). Schweiz. Miner. Petro. Mitt. 44, 439–454] or noncentrosymmetric [Pna21; Craig & Stephenson (1965 ▶). Acta Cryst. 19, 543–547], was reinvestigated by means of single-crystal X-ray diffraction. The centrosymmetric structural model reported previously was confirmed, although with improved precision for the atomic coordinates and inter­atomic distances. Lautite shows a sphalerite-derivative structure with a linking of Cu[AsS3], As[CuAs2S] and S[Cu3As] tetra­hedra. All atoms lie on special positions (Wyckoff position 4c, site symmetry m). PMID:21201839

  18. Aripiprazole salts. II. Aripiprazole perchlorate.

    PubMed

    Freire, Eleonora; Polla, Griselda; Baggio, Ricardo

    2012-06-01

    The molecular structure of aripiprazole perchlorate (systematic name: 4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl}piperazin-1-ium perchlorate), C(23)H(28)Cl(2)N(3)O(2)(+)·ClO(4)(-), does not differ substantially from the recently published structure of aripiprazole nitrate [Freire, Polla & Baggio (2012). Acta Cryst. C68, o170-o173]. Both compounds have almost identical bond distances, bond angles and torsion angles. The two different counter-ions occupy equivalent places in the two structures, giving rise to very similar first-order `packing motifs'. However, these elemental arrangements interact with each other in different ways in the two structures, leading to two-dimensional arrays with quite different organizations.

  19. Triclinic modification of diaqua-bis-(5-carb-oxy-1H-imidazole-4-carboxyl-ato-κ(2)N(3),O(4))iron(II).

    PubMed

    Ohshima, Eriko; Yoshida, Kazuki; Sugiyama, Kazumasa; Uekusa, Hidehiro

    2012-08-01

    The title compound, [Fe(C(5)H(3)N(2)O(4))(2)(H(2)O)(2)], is a triclinic modification of a monoclinic form recently reported by Du et al. [Acta Cryst. (2011) ▶, E67, m997]. The Fe(II) ion lies at an inversion center and is coordinated by two N and two O atoms from two 5-carb-oxy-1H-imidazole-4-carboxyl-ate ligands in trans positions, together with two water mol-ecules, completing a slightly distorted octahedral coordination. Inter-molecular N-H⋯O hydrogen bonding between the N-H group of the imidazole ring and the deprotonated carboxyl-ate group builds a chain of 5-carb-oxy-1H-imidazole-4-carboxyl-ate anions along the [101] direction. The water molecules form intermolecular hydrogen bonds to O-C and O=C sites of the carboxylate group in adjacent layers.

  20. A triclinic polymorph of (E)-2-(4-iso-butyl-phen-yl)-N'-[1-(4-nitro-phen-yl)ethyl-idene]propano-hydrazide.

    PubMed

    Manjunath, B C; Madan Kumar, S; Vinayaka, A C; Jayasheelan, S; Sadashiva, M P; Lokanath, N K

    2013-01-01

    The asymmetric unit of the triclinic polymorph of the title compound, C21H25N3O3, consists of two mol-ecules, whereas for the monoclinic polymorph Z' = 1 [Fun et al. (2009 ▶). Acta Cryst. E65, o445]. The two mol-ecules exhibit an E configuration with respect to the C=N bond. The mol-ecules are linked into dimers by N-H⋯O and C-H⋯O hydrogen bonds forming R 2 (2)(8) ring motifs. In addition, π-π inter-actions occur between nitro-phenyl groups [minimum centroid-centroid distance 3.940 (2) Å], stacking the molecules along the ac plane.

  1. Diaquabis-[3-(hydroxy-imino-)butanoato]nickel(II): a triclinic polymorph.

    PubMed

    Kalibabchuk, Valentina A; Dudarenko, Nikolay M; Iskenderov, Turganbay S; Malysheva, Maria L; Gumienna-Kontecka, Elżbieta

    2010-02-20

    The title centrosymmetric mononuclear complex, [Ni(C(4)H(6)NO(3))(2)(H(2)O)(2)], is a polymorph of the previously reported complex [Dudarenko et al. (2010 ▶). Acta Cryst. E66, m277-m278]. The Ni(II) atom, lying on an inversion center, is six-coordinated by two carboxyl-ate O atoms and two oxime N atoms from two trans-disposed chelating 3-hydroxy-imino-butanoate ligands and two axial water mol-ecules in a distorted octa-hedral geometry. The hydr-oxy group forms an intra-molecular hydrogen bond with the coordinated carboxyl-ate O atom. The complex mol-ecules are linked in stacks along [010] by a hydrogen bond between the water O atom and the carboxyl-ate O atom of a neighboring mol-ecule. The stacks are further linked by O-H⋯O hydrogen bonds into a layer parallel to (001).

  2. Triclinic polymorph of bis-(triphenyl-sil-yl) oxide toluene disolvate.

    PubMed

    Purdy, Andrew P; Smoot, Emily; Butcher, Ray J; Kerr, Andrew

    2012-03-01

    A new polymorph of the title compound, C(36)H(30)OSi(2)·2C(7)H(8), is reported, which is triclinic (P-1) instead of possessing the previously reported rhombohedral symmetry [Hönle et al. (1990). Acta Cryst. C46, 1982-1984]. Each of the -SiPh(3) units are related by the inversion center. The Si-O-Si moiety is linear with the O atom sitting on an inversion center, and the O-Si-(toluene ring centroid) angle is 3.69 (15)°. Each toluene mol-ecule is 5.622 (2) Å from the Si atom and has its closest contacts with the phenyl rings outside of the van der Waals radii.

  3. A triclinic polymorph of (-)-(S)-N-benzyl-2-[(R)-6-fluoro-chroman-2-yl]-2-hy-droxy-ethanaminium bromide.

    PubMed

    Rousselin, Yoann; Laureano, Hugo; Clavel, Alexandre

    2013-12-01

    The title salt, C18H21FNO2 (+)·Br(-), determined at 115 K, crystallizes in the triclinic space group P1. The previously reported polymorph occurs in the monoclinic space group P21 and has two independent mol-ecules in the asymmetric unit [Peeters et al. (1993 ▶). Acta Cryst. C49, 2157-2160]. In the title molecule, the pyran rings adopt half-chair conformations. The absolute configuration is S for the hy-droxy-bearing C atom and R for the asymmetric C atom in the di-hydro-pyran unit. In the crystal, the components are linked by N-H⋯Br and O-H⋯Br hydrogen bonds, forming chains along the c-axis direction. The crystal studied was refined as an inversion twin.

  4. A second polymorph of (Z)-3-amino-4-(2-phenyl­hydrazinyl­idene)-1H-pyrazol-5(4H)-one

    PubMed Central

    Elgazwy, Abdel-Sattar S. Hamad; Jones, Peter G.

    2014-01-01

    The mol­ecule of the title compound, C9H9N5O, is approximately planar (the r.m.s. deviation of all non-H atoms is 0.08 Å). The amine substituent is pyramidal at the N atom. An intra­molecular N—Hhydrazine⋯O=C hydrogen bond is present. In the crystal, mol­ecules are connected via N—H⋯N and N—H⋯O hydrogen bonds, forming infinite layers parallel to (010). This polymorph is triclinic, space group P-1, whereas the previously reported form was monoclinic, space group P21/c [Elgemeie et al. (2013 ▶). Acta Cryst. E69, o187], with stepped layers and a significantly lower density. PMID:24764867

  5. A second polymorph of sodium di­hydrogen citrate, NaH2C6H5O7: structure solution from powder diffraction data and DFT comparison

    PubMed Central

    Rammohan, Alagappa; Kaduk, James A.

    2016-01-01

    The crystal structure of a second polymorph of sodium di­hydrogen citrate, Na+·H2C6H5O7 −, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The powder pattern of the commercial sample used in this study did not match that corresponding to the known crystal structure [Glusker et al. (1965). Acta Cryst. 19, 561–572; refcode NAHCIT]. In this polymorph, the [NaO7] coordination polyhedra form edge-sharing chains propagating along the a axis, while in NAHCIT the octa­hedral [NaO6] groups form edge-sharing pairs bridged by two hy­droxy groups. The most notable difference is that in this polymorph one of the terminal carboxyl groups is deprotonated, while in NAHCIT the central carboxyl­ate group is deprotonated, as is more typical. PMID:27308058

  6. 1-(Prop-2-yn-yl)indoline-2,3-dione.

    PubMed

    Qachchachi, Fatima-Zahrae; Ouazzani Chahdi, Fouad; Misbahi, Houria; Bodensteiner, Michael; El Ammari, Lahcen

    2014-03-01

    The structure of the title compound, C11H7NO2, is isotypic to that of its homologue, 1-octylindoline-2,3-dione [Qachchachi et al. (2013 ▶). Acta Cryst. E69, o1801]. The indoline ring and the two carbonyl O atoms are approximately coplanar, the largest deviation from the mean plane being 0.021 (1) Å for one of the O atoms. The mean plane through the fused ring system is nearly perpendicular to the propynyl group, as indicated by the N-C-C-C torsion angle of 77.9 (1)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and π-π inter-actions between benzene rings [inter-centroid distance = 3.5630 (10) Å], forming a three-dimensional structure.

  7. 1-(Prop-2-yn­yl)indoline-2,3-dione

    PubMed Central

    Qachchachi, Fatima-Zahrae; Ouazzani Chahdi, Fouad; Misbahi, Houria; Bodensteiner, Michael; El Ammari, Lahcen

    2014-01-01

    The structure of the title compound, C11H7NO2, is isotypic to that of its homologue, 1-octylindoline-2,3-dione [Qachchachi et al. (2013 ▶). Acta Cryst. E69, o1801]. The indoline ring and the two carbonyl O atoms are approximately coplanar, the largest deviation from the mean plane being 0.021 (1) Å for one of the O atoms. The mean plane through the fused ring system is nearly perpendicular to the propynyl group, as indicated by the N—C—C—C torsion angle of 77.9 (1)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds and π–π inter­actions between benzene rings [inter­centroid distance = 3.5630 (10) Å], forming a three-dimensional structure. PMID:24765046

  8. Direct phasing in femtosecond nanocrystallography. II. Phase retrieval.

    PubMed

    Chen, Joe P J; Spence, John C H; Millane, Rick P

    2014-03-01

    X-ray free-electron laser diffraction patterns from protein nanocrystals provide information on the diffracted amplitudes between the Bragg reflections, offering the possibility of direct phase retrieval without the use of ancillary experimental diffraction data [Spence et al. (2011). Opt. Express, 19, 2866-2873]. The estimated continuous transform is highly noisy however [Chen et al. (2014). Acta Cryst. A70, 143-153]. This second of a series of two papers describes a data-selection strategy to ameliorate the effects of the high noise levels and the subsequent use of iterative phase-retrieval algorithms to reconstruct the electron density. Simulation results show that employing such a strategy increases the noise levels that can be tolerated.

  9. An alternative empirical model for the relationship between the bond valence and the thermal expansion rate of chemical bonds.

    PubMed

    Sidey, Vasyl

    2015-08-01

    The relationship between the bond valence s and the thermal expansion rate of chemical bonds (dr/dT) has been closely approximated by using the alternative three-parameter empirical model (dr/dT) = (u + vs)(-1/w), where u, v and w are the refinable parameters. Unlike the s-(dr/dT) model developed by Brown et al. [(1997), Acta Cryst. B53, 750-761], this alternative model can be optimized for particular s-(dr/dT) datasets in the least-squares refinement procedure. For routine calculations of the thermal expansion rates of chemical bonds, the alternative model with the parameters u = -63.9, v = 2581.0 and w = 0.647 can be recommended.

  10. Crystallization of a truncated soluble human semicarbazide-sensitive amine oxidase

    PubMed Central

    Jakobsson, Emma; Nilsson, Joakim; Källström, Ulla; Ogg, Derek; Kleywegt, Gerard J.

    2005-01-01

    Human semicarbazide-sensitive amine oxidase (SSAO) is a homodimeric copper-containing monoamine oxidase that occurs in both a membrane-bound and a soluble form. SSAO is also known as vascular adhesion protein-1 (VAP-1). A truncated soluble form of human SSAO (comprising residues 29–763) was expressed in human embryonic kidney 293 cells and purified to homogeneity. Tetragonal crystals were obtained and a data set extending to 2.5 Å was collected. The crystals are merohedrally twinned and the estimation of the twinning fraction was complicated by pseudo-symmetry and the anisotropic character of the crystals. Using a recently developed method for twinning detection that is insensitive to phenomena such as anisotropy or pseudo-symmetry [Padilla & Yeates (2003 ▶), Acta Cryst. D59, 1124–1130], the twinning fraction was estimated to be 0.3. The structure was eventually solved by molecular replacement in space group P43. PMID:16511016

  11. Crystal structure of a second triclinic polymorph of 2-methyl-pyridinium picrate.

    PubMed

    Gomathi, Jeganathan; Kalaivani, Doraisamyraja

    2015-11-01

    The title mol-ecular salt, C6H8N(+)·C6H2N3O7 (-) (systematic name: 2-methyl-pyridinium 2,4,6-tri-nitro-phenolate), crystallizes with two cations and two anions in the asymmetric unit. In the crystal, the cations are linked to the anions via bifurcated N-H⋯(O,O) hydrogen bonds, generating R 1 (2)(6) graph-set motifs. Numerous C-H⋯O hydrogen bonds are observed between these cation-anion pairs, which result in a three-dimensional network. In addition, weak aromatic π-π stacking between the 2-methyl-pyridinium rings [inter-centroid distance = 3.8334 (19) Å] and very weak stacking [inter-centroid distance = 4.0281 (16) Å] between inversion-related pairs of picrate anions is observed. The title salt is a second triclinic polymorph of the structure (also with Z' = 2) reported earlier [Anita et al. (2006). Acta Cryst. C62, o567-o570; Chan et al. (2014 ▸). CrystEngComm, 16, 4508-4538]. In the title compound, the cations and anions display a chequerboard arrangement when viewed down [100], whereas in the first polymorph, (010) layers of alternating cations and anions are apparent in a [100] view. It is inter-esting that the unit-cell lengths are almost identical for the two polymorphs, although the inter-axial angles are quite different.

  12. Crystallization of Chicken Egg White Lysozyme from Sulfate Salts

    NASA Technical Reports Server (NTRS)

    Forsythe, Elizabeth; Pusey, Marc

    1998-01-01

    It has been "known" that chicken egg white lysozyme does not crystallize from sulfate, particularly ammonium sulfate, salts, but instead gives amorphous precipitates. This has been the basis of several studies using lysozyme comparing macromolecule crystal nucleation and amorphous precipitation. Recently Ries-Kautt et al (Acta Cryst D50, (1994) 366) have shown that purified isoionic CEWL could be crystallized from low concentrations of sulfate at basic pH, and we subsequently showed that in fact CEWL could be purified in both the tetragonal and orthorhombic forms using ammonium sulfate over the pH range 4.0 to 7.8 (Acta Cryst D53, (1997) 795). We have now extended these observations to include a range of common sulfate salts, specifically sodium, potassium, rubidium, magnesium, and manganese sulfates. In all cases but the manganese sulfates both the familiar tetragonal and orthorhombic forms were obtained, with unit cell dimensions close to those known for the "classic" sodium chloride crystallized forms. Manganese sulfate has only yielded orthorhombic crystals to date. All crystallizations were carried out using low (typically less than or equal to 6 M) salt and high (greater than approximately 90 mg/ml) protein concentrations. As with ammonium sulfate, the tetragonal - orthorhombic phase shift appears to be a function of both the temperature and the protein concentration, with higher temperatures and concentrations favoring the orthorhombic and lower the tetragonal form. The phase change range is somewhat reduced for the sulfate salts, depending upon conditions being typically between approximately 15 - 20 C. Both the magnesium and manganese sulfates gave crystals at salt concentrations over 0.6 M as well, with magnesium sulfate giving a very slowly nucleating and growing hexagonal form. A triclinic crystal form, characterized by aggressively small crystals (typically 0.1 mm in size) has been occasionally obtained from ammonium sulfate. Finally, preliminary spot

  13. Crystal structure of 8-hy-droxy-quinoline: a new monoclinic polymorph.

    PubMed

    Castañeda, Raúl; Antal, Sofia A; Draguta, Sergiu; Timofeeva, Tatiana V; Khrustalev, Victor N

    2014-09-01

    In an attempt to grow 8-hy-droxy-quinoline-acetamino-phen co-crystals from equimolar amounts of conformers in a chloro-form-ethanol solvent mixture at room temperature, the title compound, C9H7NO, was obtained. The mol-ecule is planar, with the hy-droxy H atom forming an intra-molecular O-H⋯N hydrogen bond. In the crystal, mol-ecules form centrosymmetric dimers via two O-H⋯N hydrogen bonds. Thus, the hy-droxy H atoms are involved in bifurcated O-H⋯N hydrogen bonds, leading to the formation of a central planar four-membered N2H2 ring. The dimers are bound by inter-molecular π-π stacking [the shortest C⋯C distance is 3.2997 (17) Å] and C-H⋯π inter-actions into a three-dimensional framework. The crystal grown represents a new monoclinic polymorph in the space group P21/n. The mol-ecular structure of the present monoclinic polymorph is very similar to that of the ortho-rhom-bic polymorph (space group Fdd2) studied previously [Roychowdhury et al. (1978 ▶). Acta Cryst. B34, 1047-1048; Banerjee & Saha (1986 ▶). Acta Cryst. C42, 1408-1411]. The structures of the two polymorphs are distinguished by the different geometries of the hydrogen-bonded dimers, which in the crystal of the ortho-rhom-bic polymorph possess twofold axis symmetry, with the central N2H2 ring adopting a butterfly conformation.

  14. Perspectives on Discourse: Proceedings from the 1998 and 1999 Discourse Symposia at Vaxjo University. Acta Wexionesia, No. 2.

    ERIC Educational Resources Information Center

    Virtanen, Tuija, Ed.; Maricic, Ibolya, Ed.

    2000-01-01

    This volume brings together the majority of lectures and papers presented at the 1998 and 1999 discourse symposia at Vaxjo University. Part one, "Four Perspectives on Discourse," offers a matrix perspective on narrative, a cross cultural perspective on academic rhetoric, a cognitive perspective on informational discourse, and a construction…

  15. Comment on "Apatite: A new redox proxy for silicic magmas?" [Geochimica et Cosmochimica Acta 132 (2014) 101-119

    NASA Astrophysics Data System (ADS)

    Marks, Michael A. W.; Scharrer, Manuel; Ladenburger, Sara; Markl, Gregor

    2016-06-01

    Recently Miles et al. (2014) proposed that a negative correlation between oxygen fugacity (expressed as logfO2 and the Mn content of apatite from a range of intermediate to silicic igneous rocks could be used as an oxybarometer (Eq. (1)).

  16. Corrigendum to "The viscosity of planetary tholeiitic melts: A configurational entropy model" [Geochim. Cosmochim. Acta 191 (2016) 277-299

    NASA Astrophysics Data System (ADS)

    Sehlke, Alexander; Whittington, Alan G.

    2017-01-01

    The authors regret some of the information presented in the original article was incorrect. The coefficients for five sub-parameters (s1 to s5) to calculate Sconf in Table 6 are incorrect, which resulted in lower Sconf values, affecting the viscosity prediction near the glass transition temperature (Tg). We provide the correct coefficients (s1 to s5) for in Table 6.

  17. Towards Understanding Leadership in Early Childhood Context: Cross-Cultural Perspectives. Acta Universitatis Ouluensis, E Scientique Rerum Socialium 35.

    ERIC Educational Resources Information Center

    Hujala, Eeva, Ed.; Puroila, Anna-Maija, Ed.

    Recognizing the importance of leadership in determining the quality of early care and education programs, the International Leadership Project (ILP) was initiated in 1996 to develop an understanding of cross-cultural perspectives on leadership, to develop a conceptual framework of leadership, and to develop cross-cultural methodologies for…

  18. Symmetry of semi-reduced lattices.

    PubMed

    Stróż, Kazimierz

    2015-05-01

    The main result of this work is extension of the famous characterization of Bravais lattices according to their metrical, algebraic and geometric properties onto a wide class of primitive lattices (including Buerger-reduced, nearly Buerger-reduced and a substantial part of Delaunay-reduced) related to low-restricted semi-reduced descriptions (s.r.d.'s). While the `geometric' operations in Bravais lattices map the basis vectors into themselves, the `arithmetic' operators in s.r.d. transform the basis vectors into cell vectors (basis vectors, face or space diagonals) and are represented by matrices from the set {\\bb V} of all 960 matrices with the determinant ±1 and elements {0, ±1} of the matrix powers. A lattice is in s.r.d. if the moduli of off-diagonal elements in both the metric tensors M and M(-1) are smaller than corresponding diagonal elements sharing the same column or row. Such lattices are split into 379 s.r.d. types relative to the arithmetic holohedries. Metrical criteria for each type do not need to be explicitly given but may be modelled as linear derivatives {\\bb M}(p,q,r), where {\\bb M} denotes the set of 39 highest-symmetry metric tensors, and p,q,r describe changes of appropriate interplanar distances. A sole filtering of {\\bb V} according to an experimental s.r.d. metric and subsequent geometric interpretation of the filtered matrices lead to mathematically stable and rich information on the Bravais-lattice symmetry and deviations from the exact symmetry. The emphasis on the crystallographic features of lattices was obtained by shifting the focus (i) from analysis of a lattice metric to analysis of symmetry matrices [Himes & Mighell (1987). Acta Cryst. A43, 375-384], (ii) from the isometric approach and invariant subspaces to the orthogonality concept {some ideas in Le Page [J. Appl. Cryst. (1982), 15, 255-259]} and splitting indices [Stróż (2011). Acta Cryst. A67, 421-429] and (iii) from fixed cell transformations to transformations

  19. The active site of hen egg-white lysozyme: flexibility and chemical bonding

    SciTech Connect

    Held, Jeanette Smaalen, Sander van

    2014-04-01

    Chemical bonding at the active site of lysozyme is analyzed on the basis of a multipole model employing transferable multipole parameters from a database. Large B factors at low temperatures reflect frozen-in disorder, but therefore prevent a meaningful free refinement of multipole parameters. Chemical bonding at the active site of hen egg-white lysozyme (HEWL) is analyzed on the basis of Bader’s quantum theory of atoms in molecules [QTAIM; Bader (1994 ▶), Atoms in Molecules: A Quantum Theory. Oxford University Press] applied to electron-density maps derived from a multipole model. The observation is made that the atomic displacement parameters (ADPs) of HEWL at a temperature of 100 K are larger than ADPs in crystals of small biological molecules at 298 K. This feature shows that the ADPs in the cold crystals of HEWL reflect frozen-in disorder rather than thermal vibrations of the atoms. Directly generalizing the results of multipole studies on small-molecule crystals, the important consequence for electron-density analysis of protein crystals is that multipole parameters cannot be independently varied in a meaningful way in structure refinements. Instead, a multipole model for HEWL has been developed by refinement of atomic coordinates and ADPs against the X-ray diffraction data of Wang and coworkers [Wang et al. (2007), Acta Cryst. D63, 1254–1268], while multipole parameters were fixed to the values for transferable multipole parameters from the ELMAM2 database [Domagala et al. (2012), Acta Cryst. A68, 337–351] . Static and dynamic electron densities based on this multipole model are presented. Analysis of their topological properties according to the QTAIM shows that the covalent bonds possess similar properties to the covalent bonds of small molecules. Hydrogen bonds of intermediate strength are identified for the Glu35 and Asp52 residues, which are considered to be essential parts of the active site of HEWL. Furthermore, a series of weak C

  20. Experimental determination of optimal root-mean-square deviations of macromolecular bond lengths and angles from their restrained ideal values.

    PubMed

    Tickle, Ian J

    2007-12-01

    A number of inconsistencies are apparent in the recent research paper by Jaskolski et al. [(2007), Acta Cryst. D63, 611-620] concerning their recommendations for the values of the magnitude and resolution-dependence of the root-mean-square deviations (RMSDs) of bond lengths and angles from their restrained ideal values in macromolecular refinement, as well as their suggestions for the use of variable standard uncertainties dependent on atomic displacement parameters (ADPs) and occupancies. Whilst many of the comments and suggestions in the paper regarding updates for the ideal geometry values proposed by Engh and Huber are entirely reasonable and supported by the experimental evidence, the recommendations concerning the optimal values of RMSDs appear to be in conflict with previous experimental and theoretical work in this area [Tickle et al. (1998), Acta Cryst. D54, 243-252] and indeed appear to be based on a misunderstanding of the distinction between RMSD and standard uncertainty (SU). In contrast, it is proposed here that the optimal values of all desired weighting parameters, in particular the weighting parameters for the ADP differences and for the diffraction terms, be estimated by the purely objective procedure of maximizing the experiment-based log(free likelihood). In principle, this allows all weighting parameters that are not known accurately a priori to be scaled globally, relative to those that are known accurately, for an optimal refinement. The RMS Z score (RMSZ) is recommended as a more satisfactory statistic than the RMSD to assess the extent to which the geometry deviates from the ideal values and a theoretical rationale for the results obtained is presented in which the optimal RMSZ is identified as the calculated versus true Z-score correlation coefficient, the latter being a monotonic function of the resolution cutoff of the data. Regarding the proposal to use variable standard uncertainties, it is suggested that any departure from the current

  1. Reply to "Comment on papers by K. Shanahan that propose to explain anomalous heat generated by cold fusion", E. Storms, Thermochim. Acta (2005)

    SciTech Connect

    Shanahan, Kirk

    2005-09-21

    Dr. E. Storms has published a Letter [1] in which he argues that in a sequence of recent papers [2-5], the apparent excess heat signal claimed by Dr. Shanahan to arise from a calibration constant shift is actually true excess heat. In particular he proposes that the mechanisms proposed that foster the proposed calibration constant shifts [3,5] cannot occur as postulated for several reasons. As well, he proposes Shanahan has ignored the extant data proving this. Because this Letter may lend unwarranted support to acceptance of cold fusion claims, these erroneous arguments used by Storms need to be answered.

  2. Simposio sobre Educacion de Ninas: Evidencias, Temas, Acciones. Actas de sesiones. (Symposium on Girls Education: Evidence, Issues, Actions. Proceedings). (Washington, DC, May 17-18, 2000).

    ERIC Educational Resources Information Center

    Agency for International Development (IDCA), Washington, DC.

    This symposium highlighted core issues of controversy in girls' education and developed implications for policy and practice. Its evidence-based discussion forum encouraged dialogue, debate, and increased interaction and developed partnerships among academic institutions, nongovernmental organizations, multilateral development agencies, and other…

  3. Erratum to "Combustion oscillation study in a kerosene fueled rocket-based combined-cycle engine combustor" [Acta Astronaut. 129 (2016) 260-270

    NASA Astrophysics Data System (ADS)

    Huang, Zhi-Wei; He, Guo-Qiang; Qin, Fei; Xue, Rui; Wei, Xiang-Geng; Shi, Lei

    2017-03-01

    The publisher regrets that in the above article we found that Table 1 is present online, in the html version in ScienceDirect, but has been omitted in error from the final version of the PDF online and in the print version. The table can be found below:

  4. Reply to comment by Marks et al. (2016) on "Apatite: A new redox proxy for silicic magmas?" [Geochimica et Cosmochimica Acta 132 (2014) 101-119

    NASA Astrophysics Data System (ADS)

    Miles, Andrew; Graham, Colin; Hawkesworth, Chris; Gillespie, Martin; Hinton, Richard; Bromiley, Geoffrey

    2016-06-01

    Marks et al. (2016) investigate the applicability of the Mn-in-apatite oxybarometer proposed by Miles et al. (2014) across a range of magma compositions using published data on well-characterised samples. The authors show that for magma compositions outside of the calc-alkaline and intermediate to silicic range used in the preliminary calibration, fO2 values calculated from Mn-in-apatite vary significantly from independently constrained estimates. These data are used to reiterate our warnings that other controls that are additional to oxygen fugacity are likely to affect Mn partitioning into apatite in some rock types, and particularly so in magmas that lie outside of the range of compositions and conditions used in the calibration. Marks et al. (2016) highlight that temperature may have an especially important effect on Mn partitioning in apatite in some rock types.

  5. Tiny tweaks, big changes: An alternative strategy to empower ethical culture of human research in anesthesia (A Taiwan Acta Anesthesiologica Taiwanica-Ethics Review Task Force Report).

    PubMed

    Luk, Hsiang-Ning; Ennever, John F; Day, Yuan-Ji; Wong, Chih-Shung; Sun, Wei-Zen

    2015-03-01

    For this guidance article, the Ethics Review Task Force (ERTF) of the Journal reviewed and discussed the ethics issues related to publication of human research in the field of anesthesia. ERTF first introduced international ethics principles and minimal requirements of reporting of ethics practices, followed by discussing the universal problems of publication ethics. ERTF then compared the accountability and methodology of several medical journals in assuring authors' ethics compliance. Using the Taiwan Institutional Review Board system as an example, ERTF expressed the importance of institutional review board registration and accreditation to assure human participant protection. ERTF presented four major human research misconducts in the field of anesthesia in recent years. ERTF finally proposed a flow-chart to guide journal peer reviewers and editors in ethics review during the editorial process in publishing. Examples of template languages applied in the Ethics statement section in the manuscript are expected to strengthen the ethics compliance of the authors and to set an ethical culture for all the stakeholders involved in human research.

  6. Curriculum Perspectives: Challenges for the Future. Proceedings of a Binational Symnposium = Perspectivas curriculares: Retos para el futuro. Actas del simposio binacional (Austin, Texas, November 9-10, 1994).

    ERIC Educational Resources Information Center

    Southwest Educational Development Lab., Austin, TX.

    This proceedings, in English and Spanish, describes the first U.S./Mexico Curriculum Symposium, held in Austin, Texas, in November 1994. The symposium grew out of an ongoing exchange between educators in the Republic of Mexico and the United States and was attended by over 200 teachers, administrators, staff from state and regional education…

  7. Corrigendum to "Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: Insights from path integral molecular dynamics" [Geochim. Cosmochim. Acta 163 (2015) 126-139

    NASA Astrophysics Data System (ADS)

    Pinilla, Carlos; Blanchard, Marc; Balan, Etienne; Natarajan, Suresh K.; Vuilleumier, Rodolphe; Mauri, Francesco

    2015-10-01

    The theoretical 26Mg/24Mg β-factor of aqueous Mg2+ of Schauble (2011) has been reported with an error in Pinilla et al. (2015). The corresponding value in Table 7 is incorrect and should read 25.5‰ at 298 K. In Section 3.6 (page 133), one sentence is affected and should be rephrased as: "It is noteworthy that the estimate of the Mg(aq)β-factor from a set of salts containing the Mg(H20)62+ complex leads to a value ∼2‰ higher than the other estimates at 298 K." Finally, the curves in Fig. 8 corresponding to the calculations of Schauble (2011) have been corrected in the figure below.

  8. Extreme Nonlinear Optics With Liquid Crystals

    DTIC Science & Technology

    2006-10-31

    Photorefractive CdSe and gold nanowire -doped liquid crystals and polymer-dispersed-liquid-crystal photonic crystals,” Mol. Cryst. Liq. Cryst. 446: 233...Mallouk, “ Photorefractive CdSe and gold nanowire -doped liquid crystals and polymer-dispersed-liquid-crystal photonic crystals,” Mol. Cryst. Liq. Cryst...Williams, B. Lewis and T. Mallouk, “Photorefractive CdSe and gold nanowire -doped liquid crystals and polymer-dispersed-liquid-crystal photonic

  9. 75 FR 20437 - Amended Authorization of Emergency Use of the Antiviral Product Peramivir Accompanied by...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-04-19

    ... (mg)/20 milliliter (mL) (10 mg/ mL) single use vial manufactured for BioCryst Pharmaceuticals, Inc.../20mL (10 mg/mL) single use vial manufactured for BioCryst Pharmaceuticals, Inc. (BioCryst)....

  10. X-Ray Data on Extraterrestrial CA Dialuminate (CaAl4O7)

    NASA Astrophysics Data System (ADS)

    Weber, D.; Ross, C. R., II; Bischoff, A.

    1993-07-01

    volume, are slightly higher in Ca-dialuminate from Acfer 182 than from synthetic CaAl4O7. This may be due to the incorporation of traces of refractory elements (REE) with large ionic radii, which were analyzed within inclusion 022/9 [10]. With the determination of the cell constants of natural Ca-dialuminate combined with data on synthetic CaAl4O7, sufficient X-ray data should be available required to nominate this mineral. References: [1] Christophe Michel-Levy M. et al. (1982) EPSL, 61, 13-22. [2] Kimura M. et al. (1993) GCA, in press. [3] Weber D. and Bischoff A. (1992) Meteoritics, 27, 304-305. [4] Weber D. and Bischoff A. (1993) GCA, submitted. [5] Boyko E. R. and Wisnyi L. G. (1958) Acta Cryst., 11, 444-445. [6] Goodwin D. W. and Lindop A. J. (1970) Acta Cryst., B26, 1230-1235. [7] Baldock P. J. et al. (1970) J. Appl. Cryst., 3, 188-191. [8] Geiger C. A. et al. (1988) GCA, 52, 1729-1736. [9] Gross S. (1977) Geol. Surv. Israel Bull. 70, 1-80. [10] Bischoff A. et al. (1992) Meteoritics, 27, 204. Table 1, which appears in the hard copy, shows unit-cell constants of Ca- dialuminate (monocline; space group C2/c) and X-ray powder diffraction data (CrK-alpha (Ni-beta), 45 kV, 30 mA) on extraterrestrial CaAl4O7 in comparison to JCPDS data [7]. Numbers in parentheses are uncertainties in last significant figures.

  11. 5,10,15,20-Tetra­kis(4-acetyl­oxyphen­yl)porphyrin including an unknown solvate

    PubMed Central

    Miranda, Micael D.; Ramos Silva, Manuela; Maria, Teresa M. R.; Balakrishna, Avula; Sobral, Abilio J. F. N.

    2012-01-01

    Mol­ecules of the title compound, C52H38N4O8, are located on an inversion center so that the asymmetric cell contains one half of the mol­ecule. The macrocycle exhibits a ruffled conformation with a maximum deviation of 0.16 Å for the 24 macrocycle atoms: the dihedral angle between adjacent five-membered rings is 5.13 (19)°. The benzene rings are rotated by 70.25 (19)° with respect to their adjacent protonated five-membered rings, and by 65.56 (19)° with respect to the unprotonated rings. The porphyrin conformation is supported by bifurcated N—H⋯(N,N) hydrogen bonds. The structure contained poorly resolved solvent mol­ecules in voids of volume 217 Å3 per unit cell. The latter were treated using the SQUEEZE routine in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155]. As the solvent could not be identified exactly, it was not included in the calculation of the overall formula weight, density and absorption coefficient. PMID:23476273

  12. A log-likelihood-gain intensity target for crystallographic phasing that accounts for experimental error

    PubMed Central

    Read, Randy J.; McCoy, Airlie J.

    2016-01-01

    The crystallographic diffraction experiment measures Bragg intensities; crystallo­graphic electron-density maps and other crystallographic calculations in phasing require structure-factor amplitudes. If data were measured with no errors, the structure-factor amplitudes would be trivially proportional to the square roots of the intensities. When the experimental errors are large, and especially when random errors yield negative net intensities, the conversion of intensities and their error estimates into amplitudes and associated error estimates becomes nontrivial. Although this problem has been addressed intermittently in the history of crystallographic phasing, current approaches to accounting for experimental errors in macromolecular crystallography have numerous significant defects. These have been addressed with the formulation of LLGI, a log-likelihood-gain function in terms of the Bragg intensities and their associated experimental error estimates. LLGI has the correct asymptotic behaviour for data with large experimental error, appropriately downweighting these reflections without introducing bias. LLGI abrogates the need for the conversion of intensity data to amplitudes, which is usually performed with the French and Wilson method [French & Wilson (1978 ▸), Acta Cryst. A35, 517–525], wherever likelihood target functions are required. It has general applicability for a wide variety of algorithms in macromolecular crystallography, including scaling, characterizing anisotropy and translational noncrystallographic symmetry, detecting outliers, experimental phasing, molecular replacement and refinement. Because it is impossible to reliably recover the original intensity data from amplitudes, it is suggested that crystallographers should always deposit the intensity data in the Protein Data Bank. PMID:26960124

  13. trans-Dichloridobis{dicyclo­hex­yl[4-(dimethyl­amino)­phen­yl]phosphane-κP}platinum(II) dichloro­methane disolvate

    PubMed Central

    Davis, Wade L.; Meijboom, Reinout

    2012-01-01

    In the title complex, trans-[PtCl2{P(C6H11)2(4-Me2NC6H4)}2]·2CH2Cl2, the PtII atom is located on an inversion centre, resulting in a trans-square-planar geometry. Important geometric parameters are the Pt—P and Pt—Cl bond lengths of 2.3258 (6) and 2.3106 (6) Å, respectively, and the P—Pt—Cl angles of 89.64 (2) and 90.36 (2)°. The effective cone angle for the dicyclo­hex­yl[4-(dimethyl­amino)­phen­yl]phosphane unit was calculated to be 164°. The compound crystallizes with two dichloro­methane solvent mol­ecules; one of which is severely disordered and was treated using the SQUEEZE routine in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155]. PMID:23468763

  14. Crystal structure of an unknown tetra-hydro-furan solvate of tetra-kis-(μ 3-cyanato-κ(3) N:N:N)tetra-kis-[(triphenyl-phosphane-κP)-silver(I)].

    PubMed

    Frenzel, Peter; Schaarschmidt, Dieter; Jakob, Alexander; Lang, Heinrich

    2015-10-01

    In the title compound, [{[(C6H5)3P]Ag}4{NCO}4], a distorted Ag4N4-heterocubane core is set up by four Ag(I) ions being coordinated by the N atoms of the cyanato anions in a μ 3-bridging mode. In addition, a tri-phenyl-phosphine ligand is datively bonded to each of the Ag(I) ions. Intra-molecular Ag⋯Ag distances as short as 3.133 (9) Å suggest the presence of argentophilic (d (10)⋯d (10)) inter-actions. Five moderate-to-weak C-H⋯O hydrogen-bonding inter-actions are observed in the crystal structure, spanning a three-dimensional network. A region of electron density was treated with the SQUEEZE procedure in PLATON [Spek (2015). Acta Cryst. C71, 9-18] following unsuccessful attempts to model it as being part of disordered tetra-hydro-furan solvent mol-ecules. The given chemical formula and other crystal data do not take into account these solvent mol-ecules.

  15. Calcium acamprosate: a triclinic polymorph.

    PubMed

    Maccaroni, Elisabetta; Panzeri, Walter; Malpezzi, Luciana

    2011-12-01

    The title compound, poly[bis-(μ(3)-4-acetamido-propane-sulfon-ato)-calcium], [Ca(C(5)H(10)NO(4)S)(2)](n), is a triclinic polymorph of the previously reported monoclinic structure [Toffoli et al. (1988 ▶). Acta Cryst. C44, 1493-1494]. The triclinic modification was found to have an all-trans configuration of the acetamido-propane chain, in contrast with the monoclinic polymorph which shows an angle of 74.66 (8)° between the S-C-C-C chain plane and that of the amide group. The Ca(2+) cation is situated on an inversion centre and is hexa-coordinated by six O atoms belonging to different anions in a distorted octa-hedral geometry. This arrangement leads to a layered structure parallel to (011). The layers are held together by N-H⋯O hydrogen bonds and by short C-H⋯O inter-actions, both involving the sulfonate O atoms not coordinated to the Ca(2+) cations. The structure was determined from a crystal twinned by non-merohedry [twin law ([Formula: see text]00, 0[Formula: see text]0, -0.335 -0.85 1), with a fractional contribution of the minor twin domain of 46.7 (1)%].

  16. A second triclinic polymorph of azimsulfuron.

    PubMed

    Kwon, Eunjin; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho

    2016-10-01

    The title compound, C13H16N10O5S (systematic name: 1-(4,6-di-meth-oxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2H-tetra-zol-5-yl)pyrazol-5-yl]sulfonyl}urea), is a second triclinic polymorph of this crystal [for the other, see: Jeon et al., (2015 ▸). Acta Cryst. E71, o470-o471]. There are two mol-ecules, A and B, in the asymmetric unit; the dihedral angles between the pyrazole ring and the tetra-zole and di-meth-oxy-pyrimidine ring planes are 72.84 (10) and 37.24 (14)°, respectively (mol-ecule A) and 84.38 (9) and 26.09 (15)°, respectively (mol-ecule B). Each mol-ecule features an intra-molecular N-H⋯N hydrogen bond. In the crystal, aromatic π-π stacking inter-actions [centroid-centroid separations = 3.9871 (16), 3.4487 (14) and 3.5455 (16) Å] link the mol-ecules into [001] chains. In addition, N-H⋯N, N-H⋯O, C-H⋯O and C-H⋯N hydrogen bonds occur, forming a three-dimensional architecture. We propose that the dimorphism results from differences in conformations and packing owing to different inter-molecular inter-actions, especially aromatic π-π stacking.

  17. Crystal structure of an unknown solvate of {2,2'-[ethane-1,2-diylbis(nitrilo-methanylyl-idene)]diphenolato-κ(4) O,N,N',O'}(N-ferrocenylisonicotinamide-κN (1))cobalt(II): a Co(II)-salen complex that forms hydrogen-bonded dimers.

    PubMed

    Brautigam, Bryan; Herholdt, Chelsea; Farnsworth, William; Brudi, Ellen; McDonald, Eric; Wu, Guang; Contakes, Stephen

    2015-09-01

    The title compound, [CoFe(C5H5)(C16H14N2O2)(C11H9N2O)], was prepared as an air-stable red-brown solid by mixing equimolar amounts of {2,2'-[ethane-1,2-diylbis(nitrilo-methanylyl-idene)]diphenolato}cobalt(II) and N-ferrocenylisonicotinamide in dry di-chloro-methane under nitro-gen and was characterized by ESI-MS, IR, and single-crystal X-ray diffraction. The structure at 100 K has triclinic (P-1) symmetry and indicates that the complex crystallizes as a mixture of λ and δ conformers. It exhibits the expected square pyramidal geometry about Co, and forms hydrogen-bonded dimers through amide N-H groups and phenolate O atoms on an adjacent mol-ecule. The involvement of only half of the salen ring structure in hydrogen-bonding inter-actions results in slight folding of the salen ring away from the pyridine coordination site in the δ conformer with an inter-salicyl-idene fold angle of 9.9 (7)°. In contrast, the λ conformer is nearly planar. The dimers pack into an open structure containing channels filled with highly disordered solvent mol-ecules. These solvent molecules' contributions to the intensity data were removed with the SQUEEZE procedure [Spek (2015). Acta Cryst. C71, 9-18] available in PLATON.

  18. Remarkable features in lattice-parameter ratios of crystals. II. Monoclinic and triclinic crystals.

    PubMed

    de Gelder, R; Janner, A

    2005-06-01

    The frequency distributions of monoclinic crystals as a function of the lattice-parameter ratios resemble the corresponding ones of orthorhombic crystals: an exponential component, with more or less pronounced sharp peaks, with in general the most important peak at the ratio value 1. In addition, the distribution as a function of the monoclinic angle beta has a sharp peak at 90 degrees and decreases sensibly at larger angles. Similar behavior is observed for the three triclinic angular parameters alpha, beta and gamma, with characteristic differences between the organic and metal-organic, bio-macromolecular and inorganic crystals, respectively. The general behavior observed for the hexagonal, tetragonal, orthorhombic, monoclinic and triclinic crystals {in the first part of this series [de Gelder & Janner (2005). Acta Cryst. B61, 287-295] and in the present case} is summarized and commented. The data involved represent 366 800 crystals, with lattice parameters taken from the Cambridge Structural Database, CSD (294 400 entries), the Protein Data Bank, PDB (18 800 entries), and the Inorganic Crystal Structure Database, ICSD (53 600 entries). A new general structural principle is suggested.

  19. Accurate and efficient representation of intra­molecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models

    PubMed Central

    Sugden, Isaac; Adjiman, Claire S.; Pantelides, Constantinos C.

    2016-01-01

    The global search stage of crystal structure prediction (CSP) methods requires a fine balance between accuracy and computational cost, particularly for the study of large flexible molecules. A major improvement in the accuracy and cost of the intramolecular energy function used in the CrystalPredictor II [Habgood et al. (2015 ▸). J. Chem. Theory Comput. 11, 1957–1969] program is presented, where the most efficient use of computational effort is ensured via the use of adaptive local approximate model (LAM) placement. The entire search space of the relevant molecule’s conformations is initially evaluated using a coarse, low accuracy grid. Additional LAM points are then placed at appropriate points determined via an automated process, aiming to minimize the computational effort expended in high-energy regions whilst maximizing the accuracy in low-energy regions. As the size, complexity and flexibility of molecules increase, the reduction in computational cost becomes marked. This improvement is illustrated with energy calculations for benzoic acid and the ROY molecule, and a CSP study of molecule (XXVI) from the sixth blind test [Reilly et al. (2016 ▸). Acta Cryst. B72, 439–459], which is challenging due to its size and flexibility. Its known experimental form is successfully predicted as the global minimum. The computational cost of the study is tractable without the need to make unphysical simplifying assumptions. PMID:27910837

  20. A redetermination from the original data of the crystal structure of 2-amino-4,6-di­meth­oxy­pyrimidin-1-ium 4-amino­benzoate

    PubMed Central

    Fábry, Jan

    2016-01-01

    The title structure, C6H9.5N3O2 0.5+·C7H6.5NO2 0.5−, which might be named schematically as 2-amino-4,6-di­meth­oxy­pyrimidine-(μ2-hydrogen)-4-amino­benzoate to indicate a bridging H atom, has been redetermined from the data published by Thanigaimani, Mu­thiah & Lynch [Acta Cryst. (2006), E62, o2976–o2978]. The improvement of the present redetermination consists in a released geometry of the primary amine groups, which were originally assumed to be planar, as well as in a redetermination of the position of the hy­droxy H atom. This H atom, whose parameters were originally constrained, turns out to be situated about the centre of the O⋯N hydrogen bond in two disordered positions with occupancies of 0.5 each. PMID:27375878

  1. Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal.

    PubMed

    Terwilliger, Thomas C; Bunkóczi, Gábor; Hung, Li Wei; Zwart, Peter H; Smith, Janet L; Akey, David L; Adams, Paul D

    2016-03-01

    A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. Here, algorithms and tools for evaluating and optimizing the useful anomalous correlation and the anomalous signal in a SAD experiment are described. A simple theoretical framework [Terwilliger et al. (2016), Acta Cryst. D72, 346-358] is used to develop methods for planning a SAD experiment, scaling SAD data sets and estimating the useful anomalous correlation and anomalous signal in a SAD data set. The phenix.plan_sad_experiment tool uses a database of solved and unsolved SAD data sets and the expected characteristics of a SAD data set to estimate the probability that the anomalous substructure will be found in the SAD experiment and the expected map quality that would be obtained if the substructure were found. The phenix.scale_and_merge tool scales unmerged SAD data from one or more crystals using local scaling and optimizes the anomalous signal by identifying the systematic differences among data sets, and the phenix.anomalous_signal tool estimates the useful anomalous correlation and anomalous signal after collecting SAD data and estimates the probability that the data set can be solved and the likely figure of merit of phasing.

  2. Crystal structures of two ytterbium(III) complexes comprising alkynylamidinate ligands

    PubMed Central

    Wang, Sida; Sroor, Farid M.; Liebing, Phil; Lorenz, Volker; Hilfert, Liane; Edelmann, Frank T.

    2016-01-01

    Two ytterbium(III) complexes comprising alkynylamidinate ligands, namely bis­(η5-cyclo­penta­dien­yl)(3-cyclo­propyl-N,N′-diiso­propyl­propynamidinato-κ2 N,N′)ytterbium(III), [Yb(C5H5)2(C12H19N2)] or Cp2Yb[(iPr2N)2C—C≡C—c-C3H5] (1) and tris­(3-phenyl-N,N′-di­cyclo­hexyl­propynamidinato-κ2 N,N′)ytterbium(III), [Yb(C21H27N2)3] or Yb[(CyN)2C—C≡C—Ph]3 (Cy = cyclo­hex­yl) (2) have been synthesized and structurally characterized. Both complexes are monomers; for complex 2, the contribution to the scattering from highly disordered toluene solvent molecules in these voids was removed with the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18] in PLATON. The stated crystal data for Mr, μ etc. do not take these into account. PMID:27920904

  3. A monoclinic polymorph of [(Z)-N-(3-chloro­phen­yl)-O-methyl­thio­carbamato-κS](tri­phenyl­phosphane-κP)gold(I): crystal structure and Hirshfeld surface analysis

    PubMed Central

    Yeo, Chien Ing; Tan, Sang Loon; Tiekink, Edward R. T.

    2016-01-01

    The title compound, [Au(C8H7ClNOS)(C18H15P)], is a monoclinic (P21/n, Z′ = 1; form β) polymorph of the previously reported triclinic form (P-1, Z′ = 1; form α) [Tadbuppa & Tiekink (2010 ▸). Acta Cryst. E66, m664]. The mol­ecular structures of both forms feature an almost linear gold(I) coordination geometry [P—Au—S = 175.62 (5)° in the title polymorph], being coordinated by thiol­ate S and phosphane P atoms, a Z conformation about the C=N bond and an intra­molecular Au⋯O contact. The major conformational difference relates to the relative orientations of the residues about the Au—S bond: the P—Au—S—C torsion angles are −8.4 (7) and 106.2 (7)° in forms α and β, respectively. The mol­ecular packing of form β features centrosymmetric aggregates sustained by aryl-C—H⋯O inter­actions, which are connected into a three-dimensional network by aryl-C—H⋯π contacts. The Hirshfeld analysis of forms α and β shows many similarities with the notable exception of the influence of C—H⋯O inter­actions in form β. PMID:27536384

  4. Direct phasing from Patterson syntheses by δ recycling.

    PubMed

    Rius, Jordi

    2012-01-01

    The direct methods origin-free modulus sum function [Rius (1993). Acta Cryst. A49, 406-409] includes in its definition the structure factor G(Φ) of the squared crystal structure expressed in terms of Φ, the set of φ phases of the normalized structure factors E's of the crystal structure of unit-cell volume V. Here the simpler sum function variant S'(P) = ∑(H)E(-H)∫(V)δ(P,Δ)(Φ)exp(i2πHr)dV extended over all H reflections is introduced which involves no G's and in which the δ(P,Δ) function corresponds to δ(P) = FT(-1){(E(2)(H) - )exp[iφ(H)(Φ)]} (where FT = Fourier transform) with all values smaller than Δ = 2.5σ(P) equated to zero (σ(2)(P) is the variance of δ(P) calculable from the experimental intensities). The new phase estimates are obtained by Fourier transforming δ(P,Δ). This iterative phasing method (δ recycling) only requires calculation of Fourier transforms at two stages. Since δ(M) ≃ δ(P)/2, similar arguments are valid for δ(M) = FT(-1)[(E(H) - )exp(iφ(H))] from which the corresponding S'(M) phasing function follows.

  5. A new interpretation and practical aspects of the direct-methods modulus sum function. VIII.

    PubMed

    Rius, Jordi; Torrelles, Xavier; Miravitlles, Carles; Amigó, J M; Reventós, M M

    2002-01-01

    Since the first publication of the direct-methods modulus sum function [Rius (1993). Acta Cryst. A49, 406-409], the application of this function to a variety of situations has been shown in a series of seven subsequent papers. In this way, much experience about this function and its practical use has been gained. It is thought by the authors that it is now the right moment to publish a more complete study of this function which also considers most of this practical knowledge. The first part of the study relates, thanks to a new interpretation, this function to other existing phase-refinement functions, while the second shows, with the help of test calculations on a selection of crystal structures, the behaviour of the function for two different control parameters. In this study, the principal interest is focused on the function itself and not on the optimization procedure which is based on a conventional sequential tangent formula refinement. The results obtained are quite satisfactory and seem to indicate that, when combined with more sophisticated optimization algorithms, the application field of this function could be extended to larger structures than those used for the test calculations.

  6. Application of δ recycling to electron automated diffraction tomography data from inorganic crystalline nanovolumes.

    PubMed

    Rius, Jordi; Mugnaioli, Enrico; Vallcorba, Oriol; Kolb, Ute

    2013-07-01

    δ Recycling is a simple procedure for directly extracting phase information from Patterson-type functions [Rius (2012). Acta Cryst. A68, 399-400]. This new phasing method has a clear theoretical basis and was developed with ideal single-crystal X-ray diffraction data. On the other hand, introduction of the automated diffraction tomography (ADT) technique has represented a significant advance in electron diffraction data collection [Kolb et al. (2007). Ultramicroscopy, 107, 507-513]. When combined with precession electron diffraction, it delivers quasi-kinematical intensity data even for complex inorganic compounds, so that single-crystal diffraction data of nanometric volumes are now available for structure determination by direct methods. To check the tolerance of δ recycling to missing data-collection corrections and to deviations from kinematical behaviour of ADT intensities, δ recycling has been applied to differently shaped nanocrystals of various inorganic materials. The results confirm that it can phase ADT data very efficiently. In some cases even more complete structure models than those derived from conventional direct methods and least-squares refinement have been found. During this study it has been demonstrated that the Wilson-plot scaling procedure is largely insensitive to sample thickness variations and missing absorption corrections affecting electron ADT intensities.

  7. Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data.

    PubMed

    Solovyov, Leonid A

    2016-10-01

    The structure of benzene:ethane co-crystal at 90 K is refined with anisotropic displacement parameters without geometric restraints from high-resolution synchrotron X-ray powder diffraction (XRPD) data using the derivative difference method (DDM) with properly chosen weighting schemes. The average C-C bond precision achieved is 0.005 Å and the H-atom positions in ethane are refined independently. A new DDM weighting scheme is introduced that compensates for big distortions of experimental data. The results are compared with density functional theory (DFT) calculations reported by Maynard-Casely et al. [(2016). IUCrJ, 3, 192-199] where a rigid-body Rietveld refinement was also applied to the same dataset due to severe distortions of the powder pattern attributable to experimental peculiarities. For the crystal structure of 2-aminopyridinium fumarate-fumaric acid formerly refined applying 77 geometric restraints by Dong et al. [(2013). Acta Cryst. C69, 896-900], an unrestrained DDM refinement using the same XRPD pattern surprisingly gave two times narrower dispersion of interatomic distances.

  8. Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations.

    PubMed

    van de Streek, Jacco; Neumann, Marcus A

    2010-10-01

    This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 A either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect.

  9. A second polymorph of bis­(triphenyl-λ5-phosphanyl­idene)ammonium chloride–boric acid adduct

    PubMed Central

    Correia Bicho, Bruno A.; Bolli, Christoph; Jenne, Carsten; Seeger, Helene

    2013-01-01

    The title crystal structure is a new triclinic polymorph of [(Ph3P)2N]Cl·(B(OH)3) or C36H30NP2 +·Cl−·BH3O3. The crystal structure of the ortho­rhom­bic polymorph was reported by [Andrews et al. (1983 ▶). Acta Cryst. C39, 880–882]. In the crystal, the [(Ph3P)2N]+ cations have no significant contacts to the chloride ions nor to the boric acid mol­ecules. This is indicated by the P—N—P angle of 137.28 (8)°, which is in the expected range for a free [(Ph3P)2N]+ cation. The boric acid mol­ecules form inversion dimers via pairs of O—H⋯O hydrogen bonds, and each boric acid mol­ecule forms two additional O—H⋯Cl hydrogen bonds to one chloride anion. These entities fill channels, created by the [(Ph3P)2N]+ cations, along the c-axis direction. PMID:24427065

  10. Crystal structure of an unknown tetra­hydro­furan solvate of tetra­kis­(μ 3-cyanato-κ3 N:N:N)tetra­kis­[(triphenyl­phosphane-κP)­silver(I)

    PubMed Central

    Frenzel, Peter; Schaarschmidt, Dieter; Jakob, Alexander; Lang, Heinrich

    2015-01-01

    In the title compound, [{[(C6H5)3P]Ag}4{NCO}4], a distorted Ag4N4-heterocubane core is set up by four AgI ions being coordinated by the N atoms of the cyanato anions in a μ 3-bridging mode. In addition, a tri­phenyl­phosphine ligand is datively bonded to each of the AgI ions. Intra­molecular Ag⋯Ag distances as short as 3.133 (9) Å suggest the presence of argentophilic (d 10⋯d 10) inter­actions. Five moderate-to-weak C—H⋯O hydrogen-bonding inter­actions are observed in the crystal structure, spanning a three-dimensional network. A region of electron density was treated with the SQUEEZE procedure in PLATON [Spek (2015). Acta Cryst. C71, 9–18] following unsuccessful attempts to model it as being part of disordered tetra­hydro­furan solvent mol­ecules. The given chemical formula and other crystal data do not take into account these solvent mol­ecules. PMID:26594421

  11. Crystal structure of lead(II) tartrate: a redetermination.

    PubMed

    Weil, Matthias

    2015-01-01

    Single crystals of poly[μ4-tartrato-κ(6) O (1),O (3):O (1'):O (2),O (4):O (4')-lead], [Pb(C4H4O6)] n , were grown in a gel medium. In comparison with the previous structure determination of this compound from laboratory powder X-ray diffraction data [De Ridder et al. (2002 ▶). Acta Cryst. C58, m596-m598], the redetermination on the basis of single-crystal data reveals the absolute structure, all atoms with anisotropic displacement parameters and a much higher accuracy in terms of bond lengths and angles. It could be shown that a different space group or incorporation of water as reported for similarly gel-grown lead tartrate crystals is incorrect. In the structure, each Pb(2+) cation is bonded to eight O atoms of five tartrate anions, while each tartrate anion links four Pb(2+) cations. The resulting three-dimensional framework is stabilized by O-H⋯O hydrogen bonds between the OH groups of one tartrate anion and the carboxyl-ate O atoms of adjacent anions.

  12. Twinned low-temperature structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate.

    PubMed

    Lutz, Martin

    2010-11-01

    Tris(ethylenediamine)zinc(II) sulfate, [Zn(C(2)H(8)N(2))(3)]SO(4), (I), undergoes a reversible solid-solid phase transition during cooling, accompanied by a lowering of the symmetry from high-trigonal P31c to low-trigonal P3 and by merohedral twinning. The molecular symmetries of the cation and anion change from 32 (D(3)) to 3 (C(3)). This lower symmetry allows an ordered sulfate anion and generates in the complex cation two independent N atoms with significantly different geometries. The twinning is the same as in the corresponding Ni complex [Jameson et al. (1982). Acta Cryst. B38, 3016-3020]. The low-temperature phase of tris(ethylenediamine)copper(II) sulfate, [Cu(C(2)H(8)N(2))(3)]SO(4), (II), has only triclinic symmetry and the unit-cell volume is doubled with respect to the room-temperature structure in P31c. (II) was refined as a nonmerohedral twin with five twin domains. The asymmetric unit contains two independent formula units, and all cations and anions are located on general positions with 1 (C(1)) symmetry. Both molecules of the Cu complex are in elongated octahedral geometries because of the Jahn-Teller effect. This is in contrast to an earlier publication, which describes the complex as a compressed octahedron [Bertini et al. (1979). J. Chem. Soc. Dalton Trans. pp. 1409-1414].

  13. An ortho-rhom-bic polymorph of N (1),N (4)-diphenyl-3,6-bis-(phenyl-imino)-cyclo-hexa-1,4-diene-1,4-di-amine.

    PubMed

    Ohno, Keiji; Fujihara, Takashi; Nagasawa, Akira

    2014-04-01

    A new ortho-rhom-bic polymorph of the title compound, C30H24N4, with a density of 1.315 Mg m(-3), has been obtained. The mol-ecule is centrosymmetric with the centroid of the cyclo-hexa-1,4-diene ring located on an inversion center. The two unique benzene rings are almost perpendicular to each other [dihedral angle = 86.70 (6)°] and are oriented at dihedral angles of 30.79 (5) and 68.07 (5)° with respect to the central cyclo-hexa-diene ring. In the crystal, π-π stacking is observed between the central cyclo-hexa-1,4-diene-1,4-di-amine unit and a phenyl ring of a neighboring mol-ecule [centroid-centroid distance = 3.7043 (7) Å]. The crystal structure of the triclinic polymorph [Ohno et al. (2014 ▶). Acta Cryst. E70, o303-o304] showed chains running along the b-axis direction through weak C-H⋯π inter-actions.

  14. Crystal structure of bis-(azido-κN)bis[2,5-bis(pyridin-2-yl)-1,3,4-thia-diazole-κ(2) N (2),N (3)]cobalt(II).

    PubMed

    Laachir, Abdelhakim; Bentiss, Fouad; Guesmi, Salaheddine; Saadi, Mohamed; El Ammari, Lahcen

    2015-05-01

    In the mononuclear title complex, [Co(N3)2(C12H8N4S)2], the cobalt(II) atom is located on an inversion centre and displays an axially weakly compressed octa-hedral coordination geometry. The equatorial positions are occupied by the N atoms of two 2,5-bis-(pyridin-2-yl)-1,3,4-thia-diazole ligands, whereas the axial positions are occupied by N atoms of the azide anions. The thia-diazole and pyridine rings linked to the metal are almost coplanar, with a maximum deviation from the mean plane of 0.0273 (16) Å. The cohesion of the crystal is ensured by weak C-H⋯N hydrogen bonds and by π-π inter-actions between pyridine rings [inter-centroid distance = 3.6356 (11) Å], forming a layered arrangement parallel to (001). The structure of the title compound is isotypic with that of the analogous nickel(II) complex [Laachir et al. (2013 ▶). Acta Cryst. E69, m351-m352].

  15. Crystal structure of bis­(azido-κN)bis[2,5-bis(pyridin-2-yl)-1,3,4-thia­diazole-κ2 N 2,N 3]cobalt(II)

    PubMed Central

    Laachir, Abdelhakim; Bentiss, Fouad; Guesmi, Salaheddine; Saadi, Mohamed; El Ammari, Lahcen

    2015-01-01

    In the mononuclear title complex, [Co(N3)2(C12H8N4S)2], the cobalt(II) atom is located on an inversion centre and displays an axially weakly compressed octa­hedral coordination geometry. The equatorial positions are occupied by the N atoms of two 2,5-bis­(pyridin-2-yl)-1,3,4-thia­diazole ligands, whereas the axial positions are occupied by N atoms of the azide anions. The thia­diazole and pyridine rings linked to the metal are almost coplanar, with a maximum deviation from the mean plane of 0.0273 (16) Å. The cohesion of the crystal is ensured by weak C—H⋯N hydrogen bonds and by π–π inter­actions between pyridine rings [inter­centroid distance = 3.6356 (11) Å], forming a layered arrangement parallel to (001). The structure of the title compound is isotypic with that of the analogous nickel(II) complex [Laachir et al. (2013 ▸). Acta Cryst. E69, m351–m352]. PMID:25995853

  16. On a minimum tetrahedron in a three-dimensional lattice. Part I. Lattices with a shortest basis fulfilling b x c > or = 0, a x c > or = 0, a x b > or = 0.

    PubMed

    Gruber, B

    2009-07-01

    The problem of a representative body of a three-dimensional lattice is considered. The cell fulfilling a + b + c = min is clearly not unique: even five mutually non-congruent such cells can exist in some lattices [Gruber (1973). Acta Cryst. A29, 433-440]. The idea that this number could be reduced by replacing the cell (i.e. a parallelepiped) by another, possibly more suitable, geometrical object is considered. For this object a lattice tetrahedron fulfilling the condition a + b + c + d + e + f = min is chosen, a to f being the lengths of its edges. It is called the minitetrahedron of the lattice. In this article, the problem is solved in detail for lattices that can be generated by a basis a, b, c fulfilling |a| + |b| + |c| = min, b x c > or = 0, a x c > or = 0, a x b > or = 0. It turns out that in this case not more than two mutually non-congruent minitetrahedra can exist. Necessary and sufficient conditions for the uniqueness are found. They have the form of inequalities between the lengths of the edges and diagonals of the parallelepiped formed by the vectors a, b, c. A procedure for determining all minitetrahedra of a given lattice is shown. Some results are illustrated graphically and all assertions are proved mathematically.

  17. Poly[μ-aqua-diaqua-(μ(2)-pyrazine-2,3-dicarboxyl-ato)dilithium(I)].

    PubMed

    Tombul, Mustafa; Guven, Kutalmis

    2009-11-28

    The asymmetric unit of the title compound, [Li(2)(C(6)H(2)N(2)O(4))(H(2)O)(3)](n), consists of two independent Li(+) cations, one pyrazine-2,3-dicarboxyl-ate dianion and three water mol-ecules. One of the Li(+) cations has a distorted tetra-hedral geometry, coordinated by one of the carboxyl-ate O atoms of the pyrazine-2,3-dicarboxyl-ate ligand and three O atoms from three water mol-ecules, whereas the other Li(+) cation has a distorted trigonal-bipyramidal geometry, coordinated by a carboxyl-ate O atom of a symmetry-related pyrazine-2,3-dicarboxyl-ate ligand, two water mol-ecules and a chelating pyrazine-2,3-dicarboxyl-ate ligand (by utilizing both N and O atoms) of an adjacent mol-ecule. The synthesis of a hydrated polymeric dinuclear lithium complex formed with two pyrazine-2,3-dicarboxylic acid ligands has been reported previously [Tombul et al. (2008a ▶). Acta Cryst. E64, m491-m492]. By comparision to the complex reported here, the dinuclear complex formed with two pyrazine-2,3-dicarboxylic acid ligands differs in the coordination geometry of both Li atoms. The crystal structure further features O-H⋯O and O-H⋯N hydrogen-bonding inter-actions involving the water mol-ecules and carboxyl-ate O atoms.

  18. Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models.

    PubMed

    Sugden, Isaac; Adjiman, Claire S; Pantelides, Constantinos C

    2016-12-01

    The global search stage of crystal structure prediction (CSP) methods requires a fine balance between accuracy and computational cost, particularly for the study of large flexible molecules. A major improvement in the accuracy and cost of the intramolecular energy function used in the CrystalPredictor II [Habgood et al. (2015). J. Chem. Theory Comput. 11, 1957-1969] program is presented, where the most efficient use of computational effort is ensured via the use of adaptive local approximate model (LAM) placement. The entire search space of the relevant molecule's conformations is initially evaluated using a coarse, low accuracy grid. Additional LAM points are then placed at appropriate points determined via an automated process, aiming to minimize the computational effort expended in high-energy regions whilst maximizing the accuracy in low-energy regions. As the size, complexity and flexibility of molecules increase, the reduction in computational cost becomes marked. This improvement is illustrated with energy calculations for benzoic acid and the ROY molecule, and a CSP study of molecule (XXVI) from the sixth blind test [Reilly et al. (2016). Acta Cryst. B72, 439-459], which is challenging due to its size and flexibility. Its known experimental form is successfully predicted as the global minimum. The computational cost of the study is tractable without the need to make unphysical simplifying assumptions.

  19. Difference in the structures of alanine tri- and tetra-peptides with antiparallel β-sheet assessed by X-ray diffraction, solid-state NMR and chemical shift calculations by GIPAW.

    PubMed

    Asakura, Tetsuo; Yazawa, Koji; Horiguchi, Kumiko; Suzuki, Furitsu; Nishiyama, Yusuke; Nishimura, Katsuyuki; Kaji, Hironori

    2014-01-01

    Alanine oligomers provide a key structure for silk fibers from spider and wild silkworms.We report on structural analysis of L-alanyl-L-alanyl-L-alanyl-L-alanine (Ala)4 with anti-parallel (AP) β-structures using X-ray and solid-state NMR. All of the Ala residues in the (Ala)4 are in equivalent positions, whereas for alanine trimer (Ala)3 there are two alternative locations in a unit cell as reported previously (Fawcett and Camerman, Acta Cryst., 1975, 31, 658-665). (Ala)4 with AP β-structure is more stable than AP-(Ala)3 due to formation of the stronger hydrogen bonds. The intermolecular structure of (Ala)4 is also different from polyalanine fiber structure, indicating that the interchain arrangement of AP β-structure changes with increasing alanine sequencelength. Furthermore the precise (1)H positions, which are usually inaccesible by X-ray diffraction method, are determined by high resolution (1)H solid state NMR combined with the chemical shift calculations by the gauge-including projector augmented wave method.

  20. Crystal structure of cis-bis­{4-phenyl-1-[(3R)-1,7,7-tri­methyl-2-oxobi­cyclo­[2.2.1]heptan-3-ylidene]thio­semicarbazidato-κ3 O,N 1,S}cadmium(II) with an unknown solvent mol­ecule

    PubMed Central

    Nogueira, Vanessa Senna; Bresolin, Leandro; Näther, Christian; Jess, Inke; de Oliveira, Adriano Bof

    2015-01-01

    The reaction between the racemic mixture of the camphor-4-phenyl­thio­semicarbazone derivative and cadmium acetate dihydrate yielded the title compound, [Cd(C17H20N3OS)2]. The CdII ion is six-coordinated in a distorted octa­hedral environment by two deprotonated thio­semicarbazone ligands acting as an O,N,S-donor in a tridentate chelating mode, forming five-membered chelate rings. In the crystal, the mol­ecules are connected via pairs of N—H⋯S and C—H⋯S inter­actions, building centrosymmetric dimers. One of the ligands is disordered in the campher unit over two sets of sites with site-occupancy factors of 0.7 and 0.3. The structure contains additional solvent mol­ecules, which are disordered and for which no reasonable split model was found. Therefore, the data were corrected for disordered solvent using the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9–18] in PLATON. Since the disordered solvents were removed by data processing, and the number of solvent entities was a suggestion only, they were not considered in the chemical formula and subsequent chemical or crystal information. PMID:26870441

  1. Theoretical study of the properties of X-ray diffraction moiré fringes. I.

    PubMed

    Yoshimura, Jun-ichi

    2015-07-01

    A detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory. Firstly, prior to discussing the main subject of the paper, a previous article [Yoshimura (1997). Acta Cryst. A53, 810-812] on the two-dimensionality of diffraction moiré patterns is restated on a thorough calculation of the moiré interference phase. Then, the properties of moiré fringes derived from the above theory are explained for the case of a plane-wave diffraction image, where the significant effect of Pendellösung intensity oscillation on the moiré pattern when the crystal is strained is described in detail with theoretically simulated moiré images. Although such plane-wave moiré images are not widely observed in a nearly pure form, knowledge of their properties is essential for the understanding of diffraction moiré fringes in general.

  2. Sodium percarbonate between 293 and 100 K.

    PubMed

    Pritchard, Robin Gavin; Islam, Emran

    2003-10-01

    Sodium carbonate perhydrate, Na(2)CO(3).1.5H(2)O(2), commonly known as sodium percarbonate, has been structurally characterized at temperatures ranging from 293 down to 100 K. As the temperature drops, there is a reversible phase change between 250 and 240 K, in which the crystallographic mirror plane of the room-temperature space group, Cmca, is lost, transforming it to Pbca. This transformation is accompanied by a reversal in the expansion coefficient of cell side b, which, like the other two sides, initially contracts on cooling. The two crystallographically independent hydrogen peroxide sites undergo the largest change, where the disorder seen at room temperature gradually diminishes and is almost completely absent at 100 K, thus indicating dynamic rather than static disorder. It is noteworthy that, despite Cmca being the preferred room-temperature space group in the current work, two previous single-crystal studies rejected this space group in favour of non-centrosymmetric Aba2 [Carrondo et al. (1977). J. Chem. Soc. Dalton Trans. pp. 2323-2331; Adams & Pritchard (1977). Acta Cryst. B33, 3650-3653]. A re-evaluation of these determinations indicates that they are identical to the current structure and should be re-assigned to Cmca.

  3. Interest of the normalized second virial coefficient and interaction potentials for crystallizing large macromolecules.

    PubMed

    Bonneté, F; Vivarès, D

    2002-10-01

    It has been shown for several years that the second virial coefficient, A(2), can be helpfully used to describe the thermodynamic behavior of biological macromolecules in solution prior to crystallization. The coefficient, which reflects either repulsive or attractive interactions between particles, can allow a rapid determination of crystallization conditions. Different biological systems, from 14 kDa to 4600 kDa, were studied by small angle X-ray scattering. With large macromolecules, the A(2) values were found at the low end of the crystallization slot described by George & Wilson [(1994) Acta Cryst. D50, 361-365]. This led us to investigate the physical meaning of the second virial coefficient and to propose the use of the dimensionless second virial coefficient independent of the molecular weight and the size of the particle, which only takes into account the interaction potential between macromolecules, to predict successful crystallization conditions for large macromolecules. With this normalized coefficient (a(2)), the effect of salt on small proteins becomes equivalent to the effect of PEG on large macromolecules in terms of interaction potentials.

  4. Crystal structure of ethyl 3-amino-6-methyl-2-[(4-methyl-phen-yl)carbamo-yl]-4-[(E)-2-phenyl-ethen-yl]thieno[2,3-b]pyridine-5-carboxyl-ate monohydrate.

    PubMed

    Mague, Joel T; Akkurt, Mehmet; Mohamed, Shaaban K; Bakhite, Etify A; Albayati, Mustafa R

    2016-03-01

    In the title mol-ecule, C27H25N3O3S·H2O, the dihedral angle between the planes of the thienyl ring and the pendant p-tolyl group is 39.25 (6)°, while that between the pyridine ring and the pendant phenyl ring is 44.37 (6)°. In addition, there is a slight twist in the bicyclic core, with a dihedral angle of 2.39 (4)° between the thienyl and pyridine rings. The conformation of the carbamoyl moiety is partially determined by an intra-molecular N-H⋯O hydrogen bond. In the crystal, complementary N-H⋯O hydrogen bonds form dimers which are then associated into chains parallel to the c axis through O-H⋯N hydrogen bonds involving the water mol-ecule of crystallization. Electron density associated with an additional solvent mol-ecule of partial occupancy and disordered about a twofold axis was removed with the SQUEEZE procedure in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9-18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).

  5. Acanthamoeba polyphaga mimivirus NDK: preliminary crystallographic analysis of the first viral nucleoside diphosphate kinase

    SciTech Connect

    Jeudy, Sandra; Coutard, Bruno; Lebrun, Régine; Abergel, Chantal

    2005-06-01

    A. polyphaga mimivirus, the largest known double-stranded DNA virus, is the first virus to exhibit a nucleoside diphosphate kinase gene. The expression and crystallization of the viral NDK are reported. The complete sequence of the largest known double-stranded DNA virus, Acanthamoeba polyphaga mimivirus, has recently been determined [Raoult et al. (2004 ▶), Science, 306, 1344–1350] and revealed numerous genes not expected to be found in a virus. A comprehensive structural and functional study of these gene products was initiated [Abergel et al. (2005 ▶), Acta Cryst. F61, 212–215] both to better understand their role in the virus physiology and to obtain some clues to the origin of DNA viruses. Here, the preliminary crystallographic analysis of the viral nucleoside diphosphate kinase protein is reported. The crystal belongs to the cubic space group P2{sub 1}3, with unit-cell parameter 99.425 Å. The self-rotation function confirms that there are two monomers per asymmetric unit related by a twofold non-crystallographic axis and that the unit cell thus contains four biological entities.

  6. Protein energy landscapes determined by five-dimensional crystallography

    PubMed Central

    Schmidt, Marius; Srajer, Vukica; Henning, Robert; Ihee, Hyotcherl; Purwar, Namrta; Tenboer, Jason; Tripathi, Shailesh

    2013-01-01

    Free-energy landscapes decisively determine the progress of enzymatically catalyzed reactions [Cornish-Bowden (2012 ▶), Fundamentals of Enzyme Kinetics, 4th ed.]. Time-resolved macromolecular crystallography unifies transient-state kinetics with structure determination [Moffat (2001 ▶), Chem. Rev. 101, 1569–1581; Schmidt et al. (2005 ▶), Methods Mol. Biol. 305, 115–154; Schmidt (2008 ▶), Ultrashort Laser Pulses in Medicine and Biology] because both can be determined from the same set of X-ray data. Here, it is demonstrated how barriers of activation can be determined solely from five-dimensional crystallo­graphy, where in addition to space and time, temperature is a variable as well [Schmidt et al. (2010 ▶), Acta Cryst. A66, 198–206]. Directly linking molecular structures with barriers of activation between them allows insight into the structural nature of the barrier to be gained. Comprehensive time series of crystallo­graphic data at 14 different temperature settings were analyzed and the entropy and enthalpy contributions to the barriers of activation were determined. One hundred years after the discovery of X-ray scattering, these results advance X-ray structure determination to a new frontier: the determination of energy landscapes. PMID:24311594

  7. Chloro(L-glutamato-kappa 2N,O)(1,10-phenanthroline-kappa 2,N')copper(II) monohydrate.

    PubMed

    Lu, Li-Ping; Zhu, Miao-Li; Yang, Pin

    2004-01-01

    The crystal structure of the title compound, [CuCl(C(5)H(8)NO(4))(C(12)H(8)N(2))].H(2)O or [CuCl(L-Glu)(phen)].H(2)O (where phen is 1,10-phenanthroline and L-Glu is L-glutamate), shows that the ternary complex consists of two neutral molecules, in which the Cu(II) ions each have a distorted square-pyramidal coordination geometry comprised of one bidentate phenanthroline ligand, one O,N-bidentate L-glutamate anion and an apical Cl(-) anion. The angles between the planes of the Cu-phenanthroline and the Cu-aminocarboxylate chelate rings are 6.1 (5) and 11.8 (5) degrees in the two molecules. The Cu-Cl bond lengths are 2.608 (3) and 2.590 (3) A in the two molecules, slightly longer than the value of 2.546 A observed for the Cu-Cl bond in the analogous chloro(L-glycinato)(1,10-phenanthroline)copper complex [Solans, Ruiz-Ramírez, Martinez, Gasque & Briansó (1983). Acta Cryst. C44, 628-631]. Additionally, the Cu ion is weakly coordinated at a sixth position by an alpha-carboxyl O atom from a neighbouring complex. A number of intra- and intermolecular hydrogen bonds stabilize the crystal structure.

  8. Crystal structure of ethyl 3-amino-6-methyl-2-[(4-methyl­phen­yl)carbamo­yl]-4-[(E)-2-phenyl­ethen­yl]thieno[2,3-b]pyridine-5-carboxyl­ate monohydrate

    PubMed Central

    Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Bakhite, Etify A.; Albayati, Mustafa R.

    2016-01-01

    In the title mol­ecule, C27H25N3O3S·H2O, the dihedral angle between the planes of the thienyl ring and the pendant p-tolyl group is 39.25 (6)°, while that between the pyridine ring and the pendant phenyl ring is 44.37 (6)°. In addition, there is a slight twist in the bicyclic core, with a dihedral angle of 2.39 (4)° between the thienyl and pyridine rings. The conformation of the carbamoyl moiety is partially determined by an intra­molecular N—H⋯O hydrogen bond. In the crystal, complementary N—H⋯O hydrogen bonds form dimers which are then associated into chains parallel to the c axis through O—H⋯N hydrogen bonds involving the water mol­ecule of crystallization. Electron density associated with an additional solvent mol­ecule of partial occupancy and disordered about a twofold axis was removed with the SQUEEZE procedure in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s). PMID:27006791

  9. Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal

    DOE PAGES

    Terwilliger, Thomas C.; Bunkóczi, Gábor; Hung, Li-Wei; ...

    2016-03-01

    A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. Here, we describe algorithms and tools for evaluating and optimizing the useful anomalous correlation and the anomalous signal in a SAD experiment. A simple theoretical framework [Terwilliger et al.(2016),Acta Cryst.D72, 346–358] is used to develop methods for planning a SAD experiment, scaling SAD data sets and estimating the useful anomalous correlation and anomalous signal in a SAD data set. Thephenix.plan_sad_experimenttool uses a database of solved and unsolved SAD data sets and the expected characteristics of a SAD data set to estimatemore » the probability that the anomalous substructure will be found in the SAD experiment and the expected map quality that would be obtained if the substructure were found. Thephenix.scale_and_mergetool scales unmerged SAD data from one or more crystals using local scaling and optimizes the anomalous signal by identifying the systematic differences among data sets, and thephenix.anomalous_signaltool estimates the useful anomalous correlation and anomalous signal after collecting SAD data and estimates the probability that the data set can be solved and the likely figure of merit of phasing.« less

  10. Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal

    SciTech Connect

    Terwilliger, Thomas C.; Bunkóczi, Gábor; Hung, Li-Wei; Zwart, Peter H.; Smith, Janet L.; Akey, David L.; Adams, Paul D.

    2016-03-01

    A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. Here, we describe algorithms and tools for evaluating and optimizing the useful anomalous correlation and the anomalous signal in a SAD experiment. A simple theoretical framework [Terwilliger et al.(2016),Acta Cryst.D72, 346–358] is used to develop methods for planning a SAD experiment, scaling SAD data sets and estimating the useful anomalous correlation and anomalous signal in a SAD data set. Thephenix.plan_sad_experimenttool uses a database of solved and unsolved SAD data sets and the expected characteristics of a SAD data set to estimate the probability that the anomalous substructure will be found in the SAD experiment and the expected map quality that would be obtained if the substructure were found. Thephenix.scale_and_mergetool scales unmerged SAD data from one or more crystals using local scaling and optimizes the anomalous signal by identifying the systematic differences among data sets, and thephenix.anomalous_signaltool estimates the useful anomalous correlation and anomalous signal after collecting SAD data and estimates the probability that the data set can be solved and the likely figure of merit of phasing.

  11. Probability density functions of the average and difference intensities of Friedel opposites.

    PubMed

    Shmueli, U; Flack, H D

    2010-11-01

    Trigonometric series for the average (A) and difference (D) intensities of Friedel opposites were carefully rederived and were normalized to minimize their dependence on sin(theta)/lambda. Probability density functions (hereafter p.d.f.s) of these series were then derived by the Fourier method [Shmueli, Weiss, Kiefer & Wilson (1984). Acta Cryst. A40, 651-660] and their expressions, which admit any chemical composition of the unit-cell contents, were obtained for the space group P1. Histograms of A and D were then calculated for an assumed random-structure model and for 3135 Friedel pairs of a published solved crystal structure, and were compared with the p.d.f.s after the latter were scaled up to the histograms. Good agreement was obtained for the random-structure model and a qualitative one for the published solved structure. The results indicate that the residual discrepancy is mainly due to the presumed statistical independence of the p.d.f.'s characteristic function on the contributions of the interatomic vectors.

  12. Protein energy landscapes determined by five-dimensional crystallography

    SciTech Connect

    Schmidt, Marius; Srajer, Vukica; Henning, Robert; Ihee, Hyotcherl; Purwar, Namrta; Tenboer, Jason; Tripathi, Shailesh

    2013-12-01

    Barriers of activation within the photocycle of a photoactive protein were extracted from comprehensive time courses of time resolved crystallographic data collected at multiple temperature settings. Free-energy landscapes decisively determine the progress of enzymatically catalyzed reactions [Cornish-Bowden (2012 ▶), Fundamentals of Enzyme Kinetics, 4th ed.]. Time-resolved macromolecular crystallography unifies transient-state kinetics with structure determination [Moffat (2001 ▶), Chem. Rev.101, 1569–1581; Schmidt et al. (2005 ▶), Methods Mol. Biol.305, 115–154; Schmidt (2008 ▶), Ultrashort Laser Pulses in Medicine and Biology] because both can be determined from the same set of X-ray data. Here, it is demonstrated how barriers of activation can be determined solely from five-dimensional crystallography, where in addition to space and time, temperature is a variable as well [Schmidt et al. (2010 ▶), Acta Cryst. A66, 198–206]. Directly linking molecular structures with barriers of activation between them allows insight into the structural nature of the barrier to be gained. Comprehensive time series of crystallographic data at 14 different temperature settings were analyzed and the entropy and enthalpy contributions to the barriers of activation were determined. One hundred years after the discovery of X-ray scattering, these results advance X-ray structure determination to a new frontier: the determination of energy landscapes.

  13. A triclinic polymorph of dichlorido(2-{[2-(isopropyl-ammonio)-eth-yl]imino-methyl-κN}-5-meth-oxy-phenolato-κO(1))zinc.

    PubMed

    Pei, Ai-Tian

    2012-05-01

    The title compound, [ZnCl(2)(C(13)H(20)N(2)O(2))], was first reported in the monoclinic space group P2(1)/n [Han et al. (2010 ▶). Acta Cryst. E66, m469]. This investigation reveals a triclinic polymorph in the space group P-1 with an asymmetric unit that contains two independent mol-ecules of the mononuclear zinc(II) complex. In each mol-ecule, the Zn(II) atoms are coordinated in a bidentate fashion by the phenolate O and imine N atoms of the Schiff base ligand. Two Cl(-) anions complete the tetra-hedral coordination in each case. The most obvious difference between the two forms is that the Zn-L (L = O, N, Cl) bond lengths in both unique mol-ecules are longer than those found in the monoclinic polymorph, or indeed in other similar complexes. In the crystal, mol-ecules are linked through N-H⋯O and N-H⋯Cl hydrogen bonds, forming chains along the b axis.

  14. N-(4-Meth-oxy-benz-yl)phthalimide: a triclinic polymorph.

    PubMed

    Takahashi, Hiroki

    2012-08-01

    THE TITLE COMPOUND [SYSTEMATIC NAME: 2-(4-meth-oxy-benz-yl)-isoindoline-1,3-dione], C(16)H(13)NO(3), represents a triclinic polymorph of the previously reported monoclinic form [Warzecha et al. (2006 ▶). Acta Cryst. E62, o5450-o5452]. The reaction of potassium phthalimide and 4-meth-oxy-benzyl chloride in dimethyl-formamide gave platelet-shaped crystals; these were harvested and then needle-shaped crystals were deposited. The platelet- and needle-shaped crystals correspond to the triclinic and monoclinic forms, respectively. The N-C-C(ar)-C(ar) torsion angles between the ring systems are -82.66 (14) and 95.28 (13)°, resulting in a roof-shaped conformation. In the crystal, mol-ecules are accumulated by offset face-face π-π inter-actions between phthalimide units [centroid-centroid distances = 3.640 (2) and 3.651 (2) Å], with inter-planar distances of 3.321 (1) and 3.435 (1) Å. Weak inter-molecular C(ar-yl)-H⋯O=C and C(alk-yl)-H⋯O=C contacts form C(8) and C(11) infinite chain motifs, respectively.

  15. Crystal structure of 5-amino-5'-chloro-6-(4-chloro-benzo-yl)-8-nitro-2,3-di-hydro-1H-spiro-[imidazo[1,2-a]pyridine-7,3'-indolin]-2'-one including an unknown solvent mol-ecule.

    PubMed

    Nagalakshmi, R A; Suresh, J; Sivakumar, S; Kumar, R Ranjith; Lakshman, P L Nilantha

    2014-09-01

    The asymmetric unit of the title compound, C21H15Cl2N5O4, contains two independent mol-ecules (A and B) having similar conformations. The amine (NH2) group forms an intra-molecular hydrogen bond with the benzoyl group, giving an S(6) ring motif in both mol-ecules. The central six-membered rings adopt sofa conformations and the imidazole rings are planar (r.m.s deviations = 0.0150 and 0.0166 Å). The pyridine and imidazole rings are inclined to one another by 3.54 (1) and 3.03 (1)° in mol-ecules A and B, respectively. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds, forming chains along the a axis which enclose R 2 (2)(16) ring motifs. The rings are linked by weak N-H⋯O and C-H⋯O hydrogen bonds and C-H⋯π inter-actions forming sheets lying parallel to (001). A region of disordered electron density, most probably disordered solvent mol-ecules, occupying voids of ca 753 Å(3) for an electron count of 260, was treated using the SQUEEZE routine in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155]. Their formula mass and unit-cell characteristics were not taken into account during refinement.

  16. Mol-ecular and crystal structure of gossypol tetra-methyl ether with an unknown solvate.

    PubMed

    Honkeldieva, Muhabbat; Talipov, Samat; Mardanov, Rustam; Ibragimov, Bakhtiyar

    2015-02-01

    The title compound, C34H38O8 (systematic name: 5,5'-diisopropyl-2,2',3,3'-tetra-meth-oxy-7,7'-dimethyl-2H,2'H-8,8'-bi-[naphtho-[1,8-bc]furan]-4,4'-diol), has been obtained from a gossypol solution in a mixture of dimethyl sulfate and methanol. The mol-ecule is situated on a twofold rotation axis, so the asymmetric unit contains one half-mol-ecule. In the mol-ecule, the hy-droxy groups are involved in intra-molecular O-H⋯O hydrogen bonds, and the two naphthyl fragments are inclined each to other by 83.8 (1)°. In the crystal, weak C-H⋯O and C-H⋯π inter-actions consolidate the packing, which exhibits channels with an approximate diameter of 6 Å extending along the c-axis direction. These channels are filled with highly disordered solvent mol-ecules, so their estimated scattering contribution was subtracted from the observed diffraction data using the SQUEEZE option in PLATON [Spek, A. L. (2015). Acta Cryst. C71, 9-18].

  17. Crystal structure of cis-bis-{4-phenyl-1-[(3R)-1,7,7-tri-methyl-2-oxobi-cyclo-[2.2.1]heptan-3-ylidene]thio-semicarbazidato-κ(3) O,N (1),S}cadmium(II) with an unknown solvent mol-ecule.

    PubMed

    Nogueira, Vanessa Senna; Bresolin, Leandro; Näther, Christian; Jess, Inke; de Oliveira, Adriano Bof

    2015-12-01

    The reaction between the racemic mixture of the camphor-4-phenyl-thio-semicarbazone derivative and cadmium acetate dihydrate yielded the title compound, [Cd(C17H20N3OS)2]. The Cd(II) ion is six-coordinated in a distorted octa-hedral environment by two deprotonated thio-semicarbazone ligands acting as an O,N,S-donor in a tridentate chelating mode, forming five-membered chelate rings. In the crystal, the mol-ecules are connected via pairs of N-H⋯S and C-H⋯S inter-actions, building centrosymmetric dimers. One of the ligands is disordered in the campher unit over two sets of sites with site-occupancy factors of 0.7 and 0.3. The structure contains additional solvent mol-ecules, which are disordered and for which no reasonable split model was found. Therefore, the data were corrected for disordered solvent using the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9-18] in PLATON. Since the disordered solvents were removed by data processing, and the number of solvent entities was a suggestion only, they were not considered in the chemical formula and subsequent chemical or crystal information.

  18. Water molecules in the antibody-antigen interface of the structure of the Fab HyHEL-5-lysozyme complex at 1.7 A resolution: comparison with results from isothermal titration calorimetry.

    PubMed

    Cohen, Gerson H; Silverton, Enid W; Padlan, Eduardo A; Dyda, Fred; Wibbenmeyer, Jamie A; Willson, Richard C; Davies, David R

    2005-05-01

    The structure of the complex between hen egg-white lysozyme and the Fab HyHEL-5 at 2.7 A resolution has previously been reported [Cohen et al. (1996), Acta Cryst. D52, 315-326]. With the availability of recombinant Fab, the X-ray structure of the complex has been re-evaluated at 1.7 A resolution. The refined structure has yielded a detailed picture of the Fab-lysozyme interface, showing the high complementarity of the protein surfaces as well as several water molecules within the interface that complete the good fit. The model of the full complex has improved significantly, yielding an R(work) of 19.5%. With this model, the structural results can be compared with the results of isothermal titration calorimetry. An attempt has been made to estimate the changes in bound waters that accompany complex formation and the difficulties inherent in using the crystal structures to provide the information necessary to make this calculation are discussed.

  19. Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide using DFT-D calculations and (13)C solid-state NMR.

    PubMed

    Li, Xiaozhou; Bond, Andrew D; Johansson, Kristoffer E; Van de Streek, Jacco

    2014-08-01

    The crystal structure of the title compound, C11H13N3O2S2, has been determined previously on the basis of refinement against laboratory powder X-ray diffraction (PXRD) data, supported by comparison of measured and calculated (13)C solid-state NMR spectra [Hangan et al. (2010). Acta Cryst. B66, 615-621]. The molecule is tautomeric, and was reported as an amine tautomer [systematic name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-p-toluenesulfonamide], rather than the correct imine tautomer. The protonation site on the molecule's 1,3,4-thiadiazole ring is indicated by the intermolecular contacts in the crystal structure: N-H...O hydrogen bonds are established at the correct site, while the alternative protonation site does not establish any notable intermolecular interactions. The two tautomers provide essentially identical Rietveld fits to laboratory PXRD data, and therefore they cannot be directly distinguished in this way. However, the correct tautomer can be distinguished from the incorrect one by previously reported quantitative criteria based on the extent of structural distortion on optimization of the crystal structure using dispersion-corrected density functional theory (DFT-D) calculations. Calculation of the (13)C SS-NMR spectrum based on the correct imine tautomer also provides considerably better agreement with the measured (13)C SS-NMR spectrum.

  20. Crystal structure of di-chlorido-(2,2':6',2''-terpyridine-κ(3) N,N',N'')zinc: a redeter-min-ation.

    PubMed

    Kong, Cheng-Cheng; Zhou, Jia-Zheng; Yu, Jian-Hua; Li, Sheng-Li

    2014-11-01

    The crystal structure of the title compound, [ZnCl2(C15H11N3)], was redetermined based on modern CCD data. In comparison with the previous determination from photographic film data [Corbridge & Cox (1956 ▶). J. Chem. Soc. 159, 594-603; Einstein & Penfold (1966 ▶). Acta Cryst. 20, 924-926], all non-H atoms were refined with anisotropic displacement parameters, leading to a much higher precision in terms of bond lengths and angles [e.g. Zn-Cl = 2.2684 (8) and 2.2883 (11) compared to 2.25 (1) and 2.27 (1) Å]. In the title mol-ecule, the Zn(II) atom is five-coordinated in a distorted square-pyramidal mode by two Cl atoms and by the three N atoms from the 2,2':6',2''-terpyridine ligand. The latter is not planar and shows dihedral angles between the least-squares planes of the central pyridine ring and the terminal rings of 3.18 (8) and 6.36 (9)°. The mol-ecules in the crystal structure pack with π-π inter-actions [centroid-centroid distance = 3.655 (2) Å] between pyridine rings of neighbouring terpyridine moieties. These, together with inter-molecular C-H⋯Cl inter-actions, stablize the three-dimensional structure.

  1. Theoretical study of the properties of X-ray diffraction moiré fringes. I

    SciTech Connect

    Yoshimura, Jun-ichi

    2015-05-14

    A detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory, where the effect of the Pendellösung intensity oscillation on the moiré pattern is explained in detail. A detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory. Firstly, prior to discussing the main subject of the paper, a previous article [Yoshimura (1997 ▸). Acta Cryst. A53, 810–812] on the two-dimensionality of diffraction moiré patterns is restated on a thorough calculation of the moiré interference phase. Then, the properties of moiré fringes derived from the above theory are explained for the case of a plane-wave diffraction image, where the significant effect of Pendellösung intensity oscillation on the moiré pattern when the crystal is strained is described in detail with theoretically simulated moiré images. Although such plane-wave moiré images are not widely observed in a nearly pure form, knowledge of their properties is essential for the understanding of diffraction moiré fringes in general.

  2. Different forms of antiparallel stacking of hydrogen-bonded antidromic rings in the solid state: polymorphism with virtually the same unit cell and two-dimensional isostructurality with alternating layers.

    PubMed

    Kálmán, Alajos; Fábián, László; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna Cs

    2004-12-01

    As a continuation of a systematic structural analysis of 2-hydroxycycloalkanecarboxylic acids and their carboxamide analogs, the effects of antidromic rings [Jeffrey & Saenger (1991). Hydrogen Bonding in Biological Structures. Berlin, Heidelberg: Springer Verlag] upon the layer stacking of cyclopentane and cycloheptane derivatives are compared. Determination of the structure of trans-2-hydroxycycloheptanecarboxylic acid (2) led to the discovery of two polymorphs with virtually the same unit cell [Kalman et al. (2003). J. Am. Chem. Soc. 125, 34-35]. (i) The layer stacking of the antidromic rings for the whole single crystal is antiparallel (2b). (ii) The antidromic rings and the 21 axis are parallel (2a), consequently the domains of the single crystal must be antiparallel. While their polymorphism is solvent-controlled, they illustrate a novel form of two-dimensional isostructurality. Antiparallel layer stacking is again demonstrated by trans-2-hydroxycycloheptanecarboxamide (3) (space group Pbca). It is built up from layers isostructural with those in the homologous trans-2-hydroxycyclopentanecarboxamide (4) [Kalman et al. (2001). Acta Cryst. B57, 539-550], but in this structure (space group Pca21) the layers are stacked in parallel mode. Similar to (2a) and (2b), the antiparallel layer stacking in (3) versus their parallel array in (4) illustrates the two-dimensional isostructurality with alternating layer orientations. Although (3) and (4) display isostructurality, they are not isomorphous.

  3. Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal

    PubMed Central

    Terwilliger, Thomas C.; Bunkóczi, Gábor; Hung, Li-Wei; Zwart, Peter H.; Smith, Janet L.; Akey, David L.; Adams, Paul D.

    2016-01-01

    A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. Here, algorithms and tools for evaluating and optimizing the useful anomalous correlation and the anomalous signal in a SAD experiment are described. A simple theoretical framework [Terwilliger et al. (2016 ▸), Acta Cryst. D72, 346–358] is used to develop methods for planning a SAD experiment, scaling SAD data sets and estimating the useful anomalous correlation and anomalous signal in a SAD data set. The phenix.plan_sad_experiment tool uses a database of solved and unsolved SAD data sets and the expected characteristics of a SAD data set to estimate the probability that the anomalous substructure will be found in the SAD experiment and the expected map quality that would be obtained if the substructure were found. The phenix.scale_and_merge tool scales unmerged SAD data from one or more crystals using local scaling and optimizes the anomalous signal by identifying the systematic differences among data sets, and the phenix.anomalous_signal tool estimates the useful anomalous correlation and anomalous signal after collecting SAD data and estimates the probability that the data set can be solved and the likely figure of merit of phasing. PMID:26960123

  4. Crystal structure of lead(II) tartrate: a redetermination

    PubMed Central

    Weil, Matthias

    2015-01-01

    Single crystals of poly[μ4-tartrato-κ6 O 1,O 3:O 1′:O 2,O 4:O 4′-lead], [Pb(C4H4O6)]n, were grown in a gel medium. In comparison with the previous structure determination of this compound from laboratory powder X-ray diffraction data [De Ridder et al. (2002 ▸). Acta Cryst. C58, m596–m598], the redetermination on the basis of single-crystal data reveals the absolute structure, all atoms with anisotropic displacement parameters and a much higher accuracy in terms of bond lengths and angles. It could be shown that a different space group or incorporation of water as reported for similarly gel-grown lead tartrate crystals is incorrect. In the structure, each Pb2+ cation is bonded to eight O atoms of five tartrate anions, while each tartrate anion links four Pb2+ cations. The resulting three-dimensional framework is stabilized by O—H⋯O hydrogen bonds between the OH groups of one tartrate anion and the carboxyl­ate O atoms of adjacent anions. PMID:25705458

  5. Structure of Physarum polycephalum cytochrome b{sub 5} reductase at 1.56 Å resolution

    SciTech Connect

    Kim, Sangwoo; Suga, Michihiro; Ogasahara, Kyoko; Ikegami, Terumi; Minami, Yoshiko; Yubisui, Toshitsugu; Tsukihara, Tomitake

    2007-04-01

    The structure of P. polycephalum cytochrome b{sub 5} reductase, an enzyme which catalyzes the reduction of cytochrome b{sub 5} by NADH, was determined at a resolution of 1.56 Å. Physarum polycephalum cytochrome b{sub 5} reductase catalyzes the reduction of cytochrome b{sub 5} by NADH. The structure of P. polycephalum cytochrome b{sub 5} reductase was determined at a resolution of 1.56 Å. The molecular structure was compared with that of human cytochrome b{sub 5} reductase, which had previously been determined at 1.75 Å resolution [Bando et al. (2004 ▶), Acta Cryst. D60, 1929–1934]. The high-resolution structure revealed conformational differences between the two enzymes in the adenosine moiety of the FAD, the lid region and the linker region. The structural properties of both proteins were inspected in terms of hydrogen bonding, ion pairs, accessible surface area and cavity volume. The differences in these structural properties between the two proteins were consistent with estimates of their thermostabilities obtained from differential scanning calorimetry data.

  6. Crystal structure of hepta-guanidinium nona-hydrogen bis-[α-hexa-molybdoplatinate(IV)] hepta-hydrate.

    PubMed

    Joo, Hea-Chung; Park, Ki-Min; Lee, Uk

    2015-03-01

    The title compound, (CH6N3)7H9[PtMo6O24]2·7H2O, containing the well-known Anderson-type heteropolyoxomolybdate, was obtained by recrystallization of its powdered guanidinium salt. The protonated O atoms in the polyanion were confirmed by electron-density maps, inter-polyanion hydrogen bonds and bond-valance sums (BVS). The {[H4.5PtMo6O24]2}(7-) polyanion is the same as that already characterized in K7[H4.5PtMo6O24]2·11H2O [space group P-1; Lee & Joo (2010 ▶). Acta Cryst. E66, i8-i9]. The heteropolyanions form inversion-generated dimers, {[H4.5PtMo6O24]2}(7-), held together by each of the four μ3-O-H⋯μ1-O, two μ2-O-H⋯μ2-O hydrogen bonds and one centrosymmetric μ3-O-H-μ3-O hydrogen bond. The H atom of the centrosymmetric hydrogen bond is located on an inversion centre. One guanidinium ion and one water mol-ecule are equally disordered about a twofold rotation axis.

  7. Molecular architecture of the nucleoprotein C-terminal domain from the Ebola and Marburg viruses.

    PubMed

    Baker, Laura E; Ellena, Jeffrey F; Handing, Katarzyna B; Derewenda, Urszula; Utepbergenov, Darkhan; Engel, Daniel A; Derewenda, Zygmunt S

    2016-01-01

    The Filoviridae family of negative-sense, single-stranded RNA (ssRNA) viruses is comprised of two species of Marburgvirus (MARV and RAVV) and five species of Ebolavirus, i.e. Zaire (EBOV), Reston (RESTV), Sudan (SUDV), Taï Forest (TAFV) and Bundibugyo (BDBV). In each of these viruses the ssRNA encodes seven distinct proteins. One of them, the nucleoprotein (NP), is the most abundant viral protein in the infected cell and within the viral nucleocapsid. It is tightly associated with the viral RNA in the nucleocapsid, and during the lifecycle of the virus is essential for transcription, RNA replication, genome packaging and nucleocapsid assembly prior to membrane encapsulation. The structure of the unique C-terminal globular domain of the NP from EBOV has recently been determined and shown to be structurally unrelated to any other known protein [Dziubańska et al. (2014), Acta Cryst. D70, 2420-2429]. In this paper, a study of the C-terminal domains from the NP from the remaining four species of Ebolavirus, as well as from the MARV strain of Marburgvirus, is reported. As expected, the crystal structures of the BDBV and TAFV proteins show high structural similarity to that from EBOV, while the MARV protein behaves like a molten globule with a core residual structure that is significantly different from that of the EBOV protein.

  8. Inferring planar disorder in close-packed structures via ε-machine spectral reconstruction theory: examples from simulated diffraction patterns.

    PubMed

    Varn, D P; Canright, G S; Crutchfield, J P

    2013-07-01

    A previous paper detailed a novel algorithm, ε-machine spectral reconstruction theory (εMSR), that infers pattern and disorder in planar-faulted, close-packed structures directly from X-ray diffraction patterns [Varn et al. (2013). Acta Cryst. A69, 197-206]. Here εMSR is applied to simulated diffraction patterns from four close-packed crystals. It is found that, for stacking structures with a memory length of three or less, εMSR reproduces the statistics of the stacking structure; the result being in the form of a directed graph called an ε-machine. For stacking structures with a memory length larger than three, εMSR returns a model that captures many important features of the original stacking structure. These include multiple stacking faults and multiple crystal structures. Further, it is found that εMSR is able to discover stacking structure in even highly disordered crystals. In order to address issues concerning the long-range order observed in many classes of layered materials, several length parameters are defined, calculable from the ε-machine, and their relevance is discussed.

  9. Improving experimental phases for strong reflections prior to density modification

    SciTech Connect

    Uervirojnangkoorn, Monarin; Hilgenfeld, Rolf; Terwilliger, Thomas C.; Read, Randy J.

    2013-09-20

    Experimental phasing of diffraction data from macromolecular crystals involves deriving phase probability distributions. These distributions are often bimodal, making their weighted average, the centroid phase, improbable, so that electron-density maps computed using centroid phases are often non-interpretable. Density modification brings in information about the characteristics of electron density in protein crystals. In successful cases, this allows a choice between the modes in the phase probability distributions, and the maps can cross the borderline between non-interpretable and interpretable. Based on the suggestions by Vekhter [Vekhter (2005), Acta Cryst. D61, 899–902], the impact of identifying optimized phases for a small number of strong reflections prior to the density-modification process was investigated while using the centroid phase as a starting point for the remaining reflections. A genetic algorithm was developed that optimizes the quality of such phases using the skewness of the density map as a target function. Phases optimized in this way are then used in density modification. In most of the tests, the resulting maps were of higher quality than maps generated from the original centroid phases. In one of the test cases, the new method sufficiently improved a marginal set of experimental SAD phases to enable successful map interpretation. Lastly, a computer program,SISA, has been developed to apply this method for phase improvement in macromolecular crystallography.

  10. Improving experimental phases for strong reflections prior to density modification

    DOE PAGES

    Uervirojnangkoorn, Monarin; Hilgenfeld, Rolf; Terwilliger, Thomas C.; ...

    2013-09-20

    Experimental phasing of diffraction data from macromolecular crystals involves deriving phase probability distributions. These distributions are often bimodal, making their weighted average, the centroid phase, improbable, so that electron-density maps computed using centroid phases are often non-interpretable. Density modification brings in information about the characteristics of electron density in protein crystals. In successful cases, this allows a choice between the modes in the phase probability distributions, and the maps can cross the borderline between non-interpretable and interpretable. Based on the suggestions by Vekhter [Vekhter (2005), Acta Cryst. D61, 899–902], the impact of identifying optimized phases for a small number ofmore » strong reflections prior to the density-modification process was investigated while using the centroid phase as a starting point for the remaining reflections. A genetic algorithm was developed that optimizes the quality of such phases using the skewness of the density map as a target function. Phases optimized in this way are then used in density modification. In most of the tests, the resulting maps were of higher quality than maps generated from the original centroid phases. In one of the test cases, the new method sufficiently improved a marginal set of experimental SAD phases to enable successful map interpretation. Lastly, a computer program,SISA, has been developed to apply this method for phase improvement in macromolecular crystallography.« less

  11. Crystal structures of two ytterbium(III) complexes comprising alkynylamidinate ligands.

    PubMed

    Wang, Sida; Sroor, Farid M; Liebing, Phil; Lorenz, Volker; Hilfert, Liane; Edelmann, Frank T

    2016-09-01

    Two ytterbium(III) complexes comprising alkynylamidinate ligands, namely bis-(η(5)-cyclo-penta-dien-yl)(3-cyclo-propyl-N,N'-diiso-propyl-propynamidinato-κ(2)N,N')ytterbium(III), [Yb(C5H5)2(C12H19N2)] or Cp2Yb[( (i) Pr2N)2C-C≡C-c-C3H5] (1) and tris-(3-phenyl-N,N'-di-cyclo-hexyl-propynamidinato-κ(2)N,N')ytterbium(III), [Yb(C21H27N2)3] or Yb[(CyN)2C-C≡C-Ph]3 (Cy = cyclo-hex-yl) (2) have been synthesized and structurally characterized. Both complexes are monomers; for complex 2, the contribution to the scattering from highly disordered toluene solvent molecules in these voids was removed with the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9-18] in PLATON. The stated crystal data for Mr, μ etc. do not take these into account.

  12. On 'globbicity' of low-resolution protein structures.

    PubMed

    Guo, D Y; Blessing, R H; Langs, D A; Smith, G D

    1999-01-01

    Using Harker's [Harker (1953). Acta Cryst. 6, 731-736] idea of spherically averaged polyatomic groups or 'globs' as the units of structure suitable for analyzing low-resolution diffraction data from protein crystals, 'globbic' scattering factors have been calculated for main-chain peptide units and amino-acid side-chain groups to 3 A resolution via Debye's [Debye (1915). Ann. Phys. (Leipzig), 46, 809-823] scattering formula. It is shown that the scattering factors are insensitive to intra-globbic conformational variation and can be approximated fairly well by a single-Gaussian formula, i.e. fg(s) = Zg exp(-1.7Zgs2), where s = (sin theta)/lambda and Zg is the total electron count for the atoms of the glob. Phase errors due to the globbic approximation and their effect on electron-density maps at 3.5 A resolution have been assessed via calculations for the crambin structure; this analysis indicates that the globbic scattering factors will be useful in efforts to develop procedures for direct-methods phasing of diffraction data to approximately 3.5 A resolution from protein crystals.

  13. Orientation relationship of eutectoid FeAl and FeAl2

    PubMed Central

    Scherf, A.; Kauffmann, A.; Kauffmann-Weiss, S.; Scherer, T.; Li, X.; Stein, F.; Heilmaier, M.

    2016-01-01

    Fe–Al alloys in the aluminium range of 55–65 at.% exhibit a lamellar microstructure of B2-ordered FeAl and triclinic FeAl2, which is caused by a eutectoid decomposition of the high-temperature Fe5Al8 phase, the so-called ∊ phase. The orientation relationship of FeAl and FeAl2 has previously been studied by Bastin et al. [J. Cryst. Growth (1978 ▸), 43, 745] and Hirata et al. [Philos. Mag. Lett. (2008 ▸), 88, 491]. Since both results are based on different crystallographic data regarding FeAl2, the data are re-evaluated with respect to a recent re-determination of the FeAl2 phase provided by Chumak et al. [Acta Cryst. (2010 ▸), C66, i87]. It is found that both orientation relationships match subsequent to a rotation operation of 180° about a 〈112〉 crystallographic axis of FeAl or by applying the inversion symmetry of the FeAl2 crystal structure as suggested by the Chumak data set. Experimental evidence for the validity of the previously determined orientation relationships was found in as-cast fully lamellar material (random texture) as well as directionally solidified material (∼〈110〉FeAl || solidification direction) by means of orientation imaging microscopy and global texture measurements. In addition, a preferential interface between FeAl and FeAl2 was identified by means of trace analyses using cross sectioning with a focused ion beam. On the basis of these habit planes the orientation relationship between the two phases can be described by (01)FeAl || (114) and [111]FeAl || [10]. There is no evidence for twinning within FeAl lamellae or alternating orientations of FeAl lamellae. Based on the determined orientation and interface data, an atomistic model of the structure relationship of Fe5Al8, FeAl and FeAl2 in the vicinity of the eutectoid decomposition is derived. This model is analysed with respect to the strain which has to be accommodated at the interface of FeAl and FeAl2. PMID:27047304

  14. Crystal structure of di-μ-chlorido-bis­[chlorido­bis­(1,2-dimethyl-5-nitro-1H-imidazole-κN 3)copper(II)] acetonitrile disolvate

    PubMed Central

    Quinlivan, Patrick J.; Upmacis, Rita K.

    2016-01-01

    1,2-Dimethyl-5-nitro­imidazole (dimetridazole, dimet) is a compound that belongs to a class of nitro­imidazole drugs that are effective at inhibiting the activity of certain parasites and bacteria. However, there are few reports that describe structures of compounds that feature metals complexed by dimet. Therefore, we report here that dimet reacts with CuCl2·H2O to yield a chloride-bridged copper(II) dimer, [Cu2Cl4(C5H7N3O2)4] or [Cu(μ-Cl)Cl(dimet)2]2. In this mol­ecule, the CuII ions are coordinated in an approximately trigonal–bipyramidal manner, and the mol­ecule lies across an inversion center. The dihedral angle between the imidazole rings in the asymmetric unit is 4.28 (7)°. Compared to metronidazole, dimetridazole lacks the hy­droxy­ethyl group, and thus cannot form inter­molecular O⋯H hydrogen-bonding inter­actions. Instead, [Cu(μ-Cl)Cl(dimet)2]2 exhibits weak inter­molecular inter­actions between the hydrogen atoms of C—H groups and (i) oxygen in the nitro groups, and (ii) the terminal and bridging chloride ligands. The unit cell contains four disordered aceto­nitrile mol­ecules. These were modeled as providing a diffuse contribution to the overall scattering by SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9–18], which identified two voids, each with a volume of 163 Å3 and a count of 46 electrons, indicative of a total of four aceto­nitrile mol­ecules. These aceto­nitrile mol­ecules are included in the chemical formula to give the expected calculated density and F(000). PMID:27840724

  15. Patterson-function direct methods for structure determination of organic compounds from powder diffraction data. XVI.

    PubMed

    Rius, Jordi

    2011-01-01

    A new type of direct methods (DM) called Patterson-function DM are presented that directly explore the Patterson instead of the modulus function. Since they work with the experimental intensities, they are particularly well suited for handling powder diffraction data. These methods are based on the maximization of the sum function S(P) ∝ ∑H(I(H)-)G(-H)(Φ) in terms of the Φ phases of the structure factors. The quantity accessible from the experiment is I(H), the equidistributed multiplet intensity of reflection H, and is the average intensity taken over all non-systematically absent reflections. G(-H)(Φ) is the calculated structure-factor amplitude of the squared structure that includes the positivity and the atomicity of the density function in its definition. The S(P) sum function can be optimized with the Patterson-function tangent formula (TF) using a variant of the S-FFT algorithm [Rius et al. (2007), Acta Cryst. A63, 131-134]. It is important that overlapped reflections also participate in the phase refinement, so that not only the resolved reflections but the whole pattern contribute decisively to the refinement. The increase in effective data resolution minimizes Fourier series termination effects and improves the accuracy of G(Φ). The Patterson-function TF has been applied to synchrotron powder data of various organic compounds. In all cases the molecules were easily identified in the respective Fourier maps. By way of illustration the method is applied to synchrotron powder data of a dimer formed by 30 symmetry-independent non-H atoms. Since single-crystal data may be regarded as overlap-free powder data, it is clear that Patterson-function DM can cope with powder and single-crystal data.

  16. The application of eigensymmetries of face forms to X-ray diffraction intensities of crystals twinned by 'reticular merohedry'.

    PubMed

    Klapper, H; Hahn, Th

    2012-01-01

    This paper is an extension of a previous treatment of `twins by merohedry' with full lattice coincidence [Σ = 1, Klapper & Hahn (2010). Acta Cryst. A66, 327-346] to `twins by reticular merohedry' with partial lattice coincidence (Σ > 1). Again, the sets of symmetrically equivalent reflections {hkl} are considered as sets of equivalent faces (face forms) {hkl}, and the behaviour of the oriented eigensymmetries of these forms under the action of a twin operation is used to determine the X-ray reflection sets, the intensities of which are affected or not affected by the twinning. The following cases are treated: rhombohedral obverse/reverse Σ3 twins, cubic Σ3 (spinel) twins, tetragonal Σ5 twins (twin elements m'(120), 2'[ ̅210]) and hexagonal Σ7 twins (m'(12 ̅30), 2'[2 ̅10]). For each case the twin laws for all relevant point groups are defined, and the twin diffraction cases A (intensity of twin-related reflection sets not affected), B1 (intensity affected), B2 (intensity affected only by anomalous scattering) and S (single, i.e. non-coincident reflection sets) are derived for all twin laws. A special treatment is provided for the cubic Σ3 twins, where the cubic face forms first have to be split into up to four rhombohedral subforms with a threefold axis along one of the four cube <111> directions, here [111]. These subforms exhibit different twin diffraction cases analogous to those derived for the rhombohedral obverse/reverse Σ3 twins. A complete list of the split forms and their diffraction cases for all cubic point groups and all Σ3 twin elements is given. The application to crystal structure determination of crystals twinned by reticular merohedry and to X-ray topographic mapping of twin domains is discussed.

  17. Temperature-dependent analysis of thermal motion, disorder and structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate.

    PubMed

    Smeets, Stef; Parois, Pascal; Bürgi, Hans-Beat; Lutz, Martin

    2011-02-01

    The crystal structures of the title compounds have been determined in the temperature range 140-290 K for the zinc complex, and 190-270 K for the copper complex. The two structures are isostructural in the trigonal space group P31c with the sulfate anion severely disordered on a site with 32 (D(3)) symmetry. This sulfate disorder leads to a disordered three-dimensional hydrogen-bond network, with the N-H atoms acting as donors and the sulfate O atoms as acceptors. The displacement parameters of the N and C atoms in both compounds contain disorder contributions in the out-of-ligand plane direction owing to ring puckering and/or disorder in hydrogen bonding. In the Zn compound the vibrational amplitudes in the bond directions are closely similar. Their differences show no significant deviations from rigid-bond behaviour. In the Cu compound, a (presumably) dynamic Jahn-Teller effect is identified from a temperature-independent contribution to the displacement ellipsoids of the N atom along the N-Cu bond. These conclusions derive from analyses of the atomic displacement parameters with the Hirshfeld test, with rigid-body models at different temperatures, and with a normal coordinate analysis. This analysis considers the atomic displacement parameters (ADPs) from all different temperatures simultaneously and provides a detailed description of both the thermal motion and the disorder in the cation. The Jahn-Teller radii of the Cu compound derived on the basis of the ADP analysis and from the bond distances in the statically distorted low-temperature phase [Lutz (2010). Acta Cryst. C66, m330-m335] are found to be the same.

  18. Poly[μ-aqua-diaqua­(μ2-pyrazine-2,3-dicarboxyl­ato)dilithium(I)

    PubMed Central

    Tombul, Mustafa; Guven, Kutalmis

    2009-01-01

    The asymmetric unit of the title compound, [Li2(C6H2N2O4)(H2O)3]n, consists of two independent Li+ cations, one pyrazine-2,3-dicarboxyl­ate dianion and three water mol­ecules. One of the Li+ cations has a distorted tetra­hedral geometry, coordinated by one of the carboxyl­ate O atoms of the pyrazine-2,3-dicarboxyl­ate ligand and three O atoms from three water mol­ecules, whereas the other Li+ cation has a distorted trigonal-bipyramidal geometry, coordinated by a carboxyl­ate O atom of a symmetry-related pyrazine-2,3-dicarboxyl­ate ligand, two water mol­ecules and a chelating pyrazine-2,3-dicarboxyl­ate ligand (by utilizing both N and O atoms) of an adjacent mol­ecule. The synthesis of a hydrated polymeric dinuclear lithium complex formed with two pyrazine-2,3-dicarboxylic acid ligands has been reported previously [Tombul et al. (2008a ▶). Acta Cryst. E64, m491–m492]. By comparision to the complex reported here, the dinuclear complex formed with two pyrazine-2,3-dicarboxylic acid ligands differs in the coordination geometry of both Li atoms. The crystal structure further features O—H⋯O and O—H⋯N hydrogen-bonding inter­actions involving the water mol­ecules and carboxyl­ate O atoms. PMID:21578706

  19. Pallidol hexa­acetate ethyl acetate monosolvate

    PubMed Central

    Mao, Qinyong; Taylor, Dennis K.; Ng, Seik Weng; Tiekink, Edward R. T.

    2013-01-01

    The entire mol­ecule of pallidol hexa­acetate {systematic name: (±)-(4bR,5R,9bR,10R)-5,10-bis­[4-(acet­yloxy)phen­yl]-4b,5,9b,10-tetra­hydro­indeno­[2,1-a]indene-1,3,6,8-tetrayl tetra­acetate} is completed by the application of twofold rotational symmetry in the title ethyl acetate solvate, C40H34O12·C4H8O2. The ethyl acetate mol­ecule was highly disordered and was treated with the SQUEEZE routine [Spek (2009 ▶). Acta Cryst. D65, 148–155]; the crystallographic data take into account the presence of the solvent. In pallidol hexa­acetate, the dihedral angle between the fused five-membered rings (r.m.s. deviation = 0.100 Å) is 54.73 (6)°, indicating a significant fold in the mol­ecule. Significant twists between residues are also evident as seen in the dihedral angle of 80.70 (5)° between the five-membered ring and the pendent benzene ring to which it is attached. Similarly, the acetate residues are twisted with respect to the benzene ring to which they are attached [C—O(carb­oxy)—C—C torsion angles = −70.24 (14), −114.43 (10) and −72.54 (13)°]. In the crystal, a three-dimensional architecture is sustained by C—H⋯O inter­actions which encompass channels in which the disordered ethyl acetate mol­ecules reside. PMID:24046702

  20. Three new phosphoric triamides with a [C(O)NH]P(O)[N(C)(C)]2 skeleton: a database analysis of C-N-C and P-N-C bond angles.

    PubMed

    Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Rheingold, Arnold L; Golen, James A

    2014-10-01

    In N,N,N',N'-tetraethyl-N''-(4-fluorobenzoyl)phosphoric triamide, C15H25FN3O2P, (I), and N-(2,6-difluorobenzoyl)-N',N''-bis(4-methylpiperidin-1-yl)phosphoric triamide, C19H28F2N3O2P, (II), the C-N-C angle at each tertiary N atom is significantly smaller than the two P-N-C angles. For the other new structure, N,N'-dicyclohexyl-N''-(2-fluorobenzoyl)-N,N'-dimethylphosphoric triamide, C21H33FN3O2P, (III), one C-N-C angle [117.08 (12)°] has a greater value than the related P-N-C angle [115.59 (9)°] at the same N atom. Furthermore, for most of the analogous structures with a [C(=O)NH]P(=O)[N(C)(C)]2 skeleton deposited in the Cambridge Structural Database [CSD; Allen (2002). Acta Cryst. B58, 380-388], the C-N-C angle is significantly smaller than the two P-N-C angles; exceptions were found for four structures with the N-methylcyclohexylamide substituent, similar to (III), one structure with the seven-membered cyclic amide azepan-1-yl substituent and one structure with an N-methylbenzylamide substituent. The asymmetric units of (I), (II) and (III) contain one molecule, and in the crystal structures, adjacent molecules are linked via pairs of N-H···O=P hydrogen bonds to form dimers.

  1. Crystal structure of an unknown solvate of (piperazine-κN){5,10,15,20-tetra­kis­[4-(benzo­yloxy)phen­yl]porphyrinato-κ4 N}zinc

    PubMed Central

    Nasri, Soumaya; Ezzayani, Khaireddine; Turowska-Tyrk, Ilona; Roisnel, Thierry; Nasri, Habib

    2016-01-01

    The title compound, [Zn(C72H44N4O8)(C4H10N2)] or [Zn(TPBP)(pipz] (where TPBP and pipz are 5,10,15,20-tetra­kis­[4-(benzo­yloxy)phen­yl]porphyrinato and piperazine ligands respectively), features a distorted square-pyramidal coordin­ation geometry about the central ZnII atom. This central atom is chelated by the four N atoms of the porphyrinate anion and further coordinated by a nitro­gen atom of the piperazine axial ligand, which adopts a chair confirmation. The average Zn—N(pyrrole) bond length is 2.078 (7) Å and the Zn— N(pipz) bond length is 2.1274 (19) Å. The zinc cation is displaced by 0.4365 (4) Å from the N4C20 mean plane of the porphyrinate anion toward the piperazine axial ligand. This porphyrinate macrocycle exhibits major saddle and moderate ruffling deformations. In the crystal, the supra­molecular structure is made by parallel pairs of layers along (100), with an inter­layer distance of 4.100 Å while the distance between two pairs of layers is 4.047 Å. A region of electron density was treated with the SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9–18] procedure in PLATON following unsuccessful attempts to model it as being part of disordered n-hexane solvent and water mol­ecules. The given chemical formula and other crystal data do not take into account these solvent mol­ecules. PMID:27555935

  2. Crystal structure of tetra­kis­[μ2-2-(di­methyl­amino)­ethano­lato-κ3 N,O:O]di-μ3-hydroxido-di­thio­cyanato-κ2 N-dichromium(III)dilead(II) di­thio­cyanate aceto­nitrile monosolvate

    PubMed Central

    Rusanova, Julia A.; Semenaka, Valentyna V.; Omelchenko, Irina V.

    2016-01-01

    The tetra­nuclear complex cation of the title compound, [Cr2Pb2(NCS)2(OH)2(C4H10NO)4](SCN)2·CH3CN, lies on an inversion centre. The main structural feature of the cation is a distorted seco-norcubane Pb2Cr2O6 cage with a central four-membered Cr2O2 ring. The CrIII ion is coordinated in a distorted octa­hedron, which involves two N atoms of one bidentate ligand and one thio­cyanate anion, two μ2-O atoms of 2-(di­methyl­amino)­ethano­late ligands and two μ3-O atoms of hydroxide ions. The coordination geometry of the PbII ion is a distorted disphenoid, which involves one N atom, two μ2-O atoms and one μ3-O atom. In addition, weak Pb⋯S inter­actions involving the coordinating and non-coordinating thio­cyanate anions are observed. In the crystal, the complex cations are linked through the thio­cyanate anions via the Pb⋯S inter­actions and O—H⋯N hydrogen bonds into chains along the c axis. The chains are further linked together via S⋯S contacts. The contribution of the disordered solvent aceto­nitrile mol­ecule was removed with the SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9–18] procedure in PLATON. The solvent is included in the reported mol­ecular formula, weight and density. PMID:27375871

  3. Crystal structure of an unknown solvate of (piperazine-κN){5,10,15,20-tetra-kis-[4-(benzo-yloxy)phen-yl]porphyrinato-κ(4) N}zinc.

    PubMed

    Nasri, Soumaya; Ezzayani, Khaireddine; Turowska-Tyrk, Ilona; Roisnel, Thierry; Nasri, Habib

    2016-07-01

    The title compound, [Zn(C72H44N4O8)(C4H10N2)] or [Zn(TPBP)(pipz] (where TPBP and pipz are 5,10,15,20-tetra-kis-[4-(benzo-yloxy)phen-yl]porphyrinato and piperazine ligands respectively), features a distorted square-pyramidal coordin-ation geometry about the central Zn(II) atom. This central atom is chelated by the four N atoms of the porphyrinate anion and further coordinated by a nitro-gen atom of the piperazine axial ligand, which adopts a chair confirmation. The average Zn-N(pyrrole) bond length is 2.078 (7) Å and the Zn- N(pipz) bond length is 2.1274 (19) Å. The zinc cation is displaced by 0.4365 (4) Å from the N4C20 mean plane of the porphyrinate anion toward the piperazine axial ligand. This porphyrinate macrocycle exhibits major saddle and moderate ruffling deformations. In the crystal, the supra-molecular structure is made by parallel pairs of layers along (100), with an inter-layer distance of 4.100 Å while the distance between two pairs of layers is 4.047 Å. A region of electron density was treated with the SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9-18] procedure in PLATON following unsuccessful attempts to model it as being part of disordered n-hexane solvent and water mol-ecules. The given chemical formula and other crystal data do not take into account these solvent mol-ecules.

  4. Raoult’s law revisited: accurately predicting equilibrium relative humidity points for humidity control experiments

    PubMed Central

    Bowler, Michael G.

    2017-01-01

    The humidity surrounding a sample is an important variable in scientific experiments. Biological samples in particular require not just a humid atmosphere but often a relative humidity (RH) that is in equilibrium with a stabilizing solution required to maintain the sample in the same state during measurements. The controlled dehydration of macromolecular crystals can lead to significant increases in crystal order, leading to higher diffraction quality. Devices that can accurately control the humidity surrounding crystals while monitoring diffraction have led to this technique being increasingly adopted, as the experiments become easier and more reproducible. Matching the RH to the mother liquor is the first step in allowing the stable mounting of a crystal. In previous work [Wheeler, Russi, Bowler & Bowler (2012). Acta Cryst. F68, 111–114], the equilibrium RHs were measured for a range of concentrations of the most commonly used precipitants in macromolecular crystallography and it was shown how these related to Raoult’s law for the equilibrium vapour pressure of water above a solution. However, a discrepancy between the measured values and those predicted by theory could not be explained. Here, a more precise humidity control device has been used to determine equilibrium RH points. The new results are in agreement with Raoult’s law. A simple argument in statistical mechanics is also presented, demonstrating that the equilibrium vapour pressure of a solvent is proportional to its mole fraction in an ideal solution: Raoult’s law. The same argument can be extended to the case where the solvent and solute molecules are of different sizes, as is the case with polymers. The results provide a framework for the correct maintenance of the RH surrounding a sample. PMID:28381983

  5. Crystal structure of an unknown solvate of {2,2′-[ethane-1,2-diylbis(nitrilo­methanylyl­idene)]diphenolato-κ4 O,N,N′,O′}(N-ferrocenylisonicotinamide-κN 1)cobalt(II): a CoII–salen complex that forms hydrogen-bonded dimers

    PubMed Central

    Brautigam, Bryan; Herholdt, Chelsea; Farnsworth, William; Brudi, Ellen; McDonald, Eric; Wu, Guang; Contakes, Stephen

    2015-01-01

    The title compound, [CoFe(C5H5)(C16H14N2O2)(C11H9N2O)], was prepared as an air-stable red–brown solid by mixing equimolar amounts of {2,2′-[ethane-1,2-diylbis(nitrilo­methanylyl­idene)]diphenolato}cobalt(II) and N-ferrocenylisonicotinamide in dry di­chloro­methane under nitro­gen and was characterized by ESI–MS, IR, and single-crystal X-ray diffraction. The structure at 100 K has triclinic (P-1) symmetry and indicates that the complex crystallizes as a mixture of λ and δ conformers. It exhibits the expected square pyramidal geometry about Co, and forms hydrogen-bonded dimers through amide N—H groups and phenolate O atoms on an adjacent mol­ecule. The involvement of only half of the salen ring structure in hydrogen-bonding inter­actions results in slight folding of the salen ring away from the pyridine coordination site in the δ conformer with an inter-salicyl­idene fold angle of 9.9 (7)°. In contrast, the λ conformer is nearly planar. The dimers pack into an open structure containing channels filled with highly disordered solvent mol­ecules. These solvent molecules’ contributions to the intensity data were removed with the SQUEEZE procedure [Spek (2015). Acta Cryst. C71, 9–18] available in PLATON. PMID:26396858

  6. Crystal structures of spinel-type Na2MoO4 and Na2WO4 revisited using neutron powder diffraction.

    PubMed

    Fortes, A Dominic

    2015-06-01

    Time-of-flight neutron powder diffraction data have been collected from Na2MoO4 and Na2WO4 to a resolution of sin (θ)/λ = 1.25 Å(-1), which is substanti-ally better than the previous analyses using Mo Kα X-rays, providing roughly triple the number of measured reflections with respect to the previous studies [Okada et al. (1974 ▶). Acta Cryst. B30, 1872-1873; Bramnik & Ehrenberg (2004 ▶). Z. Anorg. Allg. Chem. 630, 1336-1341]. The unit-cell parameters are in excellent agreement with literature data [Swanson et al. (1962 ▶). NBS Monograph No. 25, sect. 1, pp. 46-47] and the structural parameters for the molybdate agree very well with those of Bramnik & Ehrenberg (2004 ▶). However, the tungstate structure refinement of Okada et al. (1974 ▶) stands apart as being conspicuously inaccurate, giving significantly longer W-O distances, 1.819 (8) Å, and shorter Na-O distances, 2.378 (8) Å, than are reported here or in other simple tungstates. As such, this work represents an order-of-magnitude improvement in precision for sodium molybdate and an equally substantial improvement in both accuracy and precision for sodium tungstate. Both compounds adopt the spinel structure type. The Na(+) ions have site symmetry .-3m and are in octa-hedral coordination while the transition metal atoms have site symmetry -43m and are in tetra-hedral coordination.

  7. Ethyl-enedi-ammonium sodium tetra-kis-[bis-(ethyl-enedi-amine-κ(2) N,N')(oxalato-κ(2) O (1),O (2))cobalt(III)] [penta-hydrogen di(phosphato-octa-deca-tungstate)] tetra-deca-hydrate.

    PubMed

    Zhang, Shuzhuo; Wang, Jing; Xu, Yun

    2013-10-16

    The title compound, Na(C2H10N2)[Co(C2O4)(C2H8N2)2]4[H5(P2W18O62)2]·14H2O, prepared under hydro-thermal conditions, consists of two Dawson-type [P2W18O62](6-) anions, four isolated [Co(en)2(ox)](+) cations (en = ethyl-enedi-amine and ox = oxalate), one Na(+) cation, one [H2en](2+) cation, and a number of ordered (14) and disordered solvent water mol-ecules. The [P2W18O62](6-) polyoxidometalate anion has site symmetry 1 and contains two structurally distinct types of W atoms: viz. six W atoms on vertical pseudo-mirror planes grouped in two sets of three, and 12 equatorial W atoms that do not lie in the pseudo-mirror planes grouped in two sets of six. In each [Co(en)2(ox)](+) cation, the Co(III) ion is coordinated by four N atoms from two en ligands and two O atoms from the ox ligands, completing a distorted octa-hedral structure. The sodium cation lies on an inversion centre and additionally links the complex cations and anions. In the crystal, the various units are linked by N-H⋯O and O-H⋯O hydrogen bonds, which together with C-H⋯O hydrogen bonds form a three-dimensional structure. The contribution of a region of disordered electron density, possibly highly disordered solvent water mol-ecules, to the scattering was removed with the SQUEEZE option of PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155]. To equilibrate the charges five H(+) ions have been added to the polyoxidometalate. These H(+) ions and the disordered solvent contribution were not included in the reported mol-ecular weight and density.

  8. Crystal structures of deuterated sodium molybdate dihydrate and sodium tungstate dihydrate from time-of-flight neutron powder diffraction.

    PubMed

    Fortes, A Dominic

    2015-07-01

    Time-of-flight neutron powder diffraction data have been measured from ∼90 mol% deuterated isotopologues of Na2MoO4·2H2O and Na2WO4·2H2O at 295 K to a resolution of sin (θ)/λ = 0.77 Å(-1). The use of neutrons has allowed refinement of structural parameters with a precision that varies by a factor of two from the heaviest to the lightest atoms; this contrasts with the X-ray based refinements where precision may be > 20× poorer for O atoms in the presence of atoms such as Mo and W. The accuracy and precision of inter-atomic distances and angles are in excellent agreement with recent X-ray single-crystal structure refinements whilst also completing our view of the hydrogen-bond geometry to the same degree of statistical certainty. The two structures are isotypic, space-group Pbca, with all atoms occupying general positions, being comprised of edge- and corner-sharing NaO5 and NaO6 polyhedra that form layers parallel with (010) inter-leaved with planes of XO4 (X = Mo, W) tetra-hedra that are linked by chains of water mol-ecules along [100] and [001]. The complete structure is identical with the previously described molybdate [Capitelli et al. (2006 ▸). Asian J. Chem. 18, 2856-2860] but shows that the purported three-centred inter-action involving one of the water mol-ecules in the tungstate [Farrugia (2007 ▸). Acta Cryst. E63, i142] is in fact an ordinary two-centred 'linear' hydrogen bond.

  9. An unexpected oxidation: NaK5Cl2(S2O6)2 revisited

    PubMed Central

    Harrison, William T. A.; Plater, M. John

    2017-01-01

    The title compound, NaK5Cl2(S2O6)2 [systematic name: sodium penta­potassium dichloride bis­(di­thio­nate)], arose as an unexpected product from an organic synthesis that used di­thio­nite (S2O4 2−) ions as a reducing agent to destroy excess permanganate ions. Compared to the previous study [Stanley (1953 ▸). Acta Cryst. 6, 187–196], the present tetra­gonal structure exhibits a root 2a × root 2a × c super-cell due to subtle changes in the orientations of the di­thio­nate anions. The structure can be visualized as a three-dimensional framework of [001] columns of alternating trans-NaO4Cl2 and KO4Cl2 octa­hedra cross-linked by the di­thio­nate ions with the inter­stices occupied by KO6Cl2 polyhedra to generate a densely packed three-dimensional framework. The asymmetric unit comprises two sodium ions (site symmetries 4 and -4, four potassium ions (site symmetries = -4, 4, 1 and 1), three chloride ions (site symmetries = 4, 4 and 2) and two half-di­thio­nate ions (all atoms on general positions). Both di­thio­nate ions are completed by crystallographic inversion symmetry. The crystal chosen for data collection was found to be rotationally twinned by 180° about the [100] axis in reciprocal space with a 0.6298 (13):0.3702 (13) domain ratio. PMID:28217339

  10. Crystal structure of tetra-kis-[μ2-2-(di-methyl-amino)-ethano-lato-κ(3) N,O:O]di-μ3-hydroxido-di-thio-cyanato-κ(2) N-dichromium(III)dilead(II) di-thio-cyanate aceto-nitrile monosolvate.

    PubMed

    Rusanova, Julia A; Semenaka, Valentyna V; Omelchenko, Irina V

    2016-04-01

    The tetra-nuclear complex cation of the title compound, [Cr2Pb2(NCS)2(OH)2(C4H10NO)4](SCN)2·CH3CN, lies on an inversion centre. The main structural feature of the cation is a distorted seco-norcubane Pb2Cr2O6 cage with a central four-membered Cr2O2 ring. The Cr(III) ion is coordinated in a distorted octa-hedron, which involves two N atoms of one bidentate ligand and one thio-cyanate anion, two μ2-O atoms of 2-(di-methyl-amino)-ethano-late ligands and two μ3-O atoms of hydroxide ions. The coordination geometry of the Pb(II) ion is a distorted disphenoid, which involves one N atom, two μ2-O atoms and one μ3-O atom. In addition, weak Pb⋯S inter-actions involving the coordinating and non-coordinating thio-cyanate anions are observed. In the crystal, the complex cations are linked through the thio-cyanate anions via the Pb⋯S inter-actions and O-H⋯N hydrogen bonds into chains along the c axis. The chains are further linked together via S⋯S contacts. The contribution of the disordered solvent aceto-nitrile mol-ecule was removed with the SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9-18] procedure in PLATON. The solvent is included in the reported mol-ecular formula, weight and density.

  11. X-ray structure of the metcyano form of dehaloperoxidase from Amphitrite ornata: evidence for photoreductive dissociation of the iron-cyanide bond

    SciTech Connect

    de Serrano, V.S.; Davis, M.F.; Gaff, J.F.; Zhang, Q.; Chen, Z.; D'Antonio, E.L.; Bowden, E.F.; Rose, R.; Franzen, S.

    2010-11-09

    X-ray crystal structures of the metcyano form of dehaloperoxidase-hemoglobin (DHP A) from Amphitrite ornata (DHPCN) and the C73S mutant of DHP A (C73SCN) were determined using synchrotron radiation in order to further investigate the geometry of diatomic ligands coordinated to the heme iron. The DHPCN structure was also determined using a rotating-anode source. The structures show evidence of photoreduction of the iron accompanied by dissociation of bound cyanide ion (CN{sup -}) that depend on the intensity of the X-ray radiation and the exposure time. The electron density is consistent with diatomic molecules located in two sites in the distal pocket of DHPCN. However, the identities of the diatomic ligands at these two sites are not uniquely determined by the electron-density map. Consequently, density functional theory calculations were conducted in order to determine whether the bond lengths, angles and dissociation energies are consistent with bound CN{sup -} or O{sub 2} in the iron-bound site. In addition, molecular-dynamics simulations were carried out in order to determine whether the dynamics are consistent with trapped CN{sup -} or O{sub 2} in the second site of the distal pocket. Based on these calculations and comparison with a previously determined X-ray crystal structure of the C73S-O{sub 2} form of DHP [de Serrano et al. (2007), Acta Cryst. D63, 1094-1101], it is concluded that CN{sup -} is gradually replaced by O{sub 2} as crystalline DHP is photoreduced at 100 K. The ease of photoreduction of DHP A is consistent with the reduction potential, but suggests an alternative activation mechanism for DHP A compared with other peroxidases, which typically have reduction potentials that are 0.5 V more negative. The lability of CN{sup -} at 100 K suggests that the distal pocket of DHP A has greater flexibility than most other hemoglobins.

  12. Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide using DFT-D calculations and {sup 13}C solid-state NMR

    SciTech Connect

    Li, Xiaozhou; Bond, Andrew D.; Johansson, Kristoffer E.; Van de Streek, Jacco

    2014-08-01

    The crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide contains an imine tautomer, rather than the previously reported amine tautomer. The tautomers can be distinguished using dispersion-corrected density functional theory calculations and by comparison of calculated and measured {sup 13}C solid-state NMR spectra. The crystal structure of the title compound, C{sub 11}H{sub 13}N{sub 3}O{sub 2}S{sub 2}, has been determined previously on the basis of refinement against laboratory powder X-ray diffraction (PXRD) data, supported by comparison of measured and calculated {sup 13}C solid-state NMR spectra [Hangan et al. (2010 ▶). Acta Cryst. B66, 615–621]. The mol@@ecule is tautomeric, and was reported as an amine tautomer [systematic name: N-(5-ethyl-1,3,4-thia@@diazol-2-yl)-p-toluene@@sulfonamide], rather than the correct imine tautomer. The protonation site on the mol@@ecule’s 1,3,4-thia@@diazole ring is indicated by the inter@@molecular contacts in the crystal structure: N—H⋯O hydrogen bonds are established at the correct site, while the alternative protonation site does not establish any notable inter molecular inter@@actions. The two tautomers provide essentially identical Rietveld fits to laboratory PXRD data, and therefore they cannot be directly distinguished in this way. However, the correct tautomer can be distinguished from the incorrect one by previously reported qu@@anti@@tative criteria based on the extent of structural distortion on optimization of the crystal structure using dispersion-corrected density functional theory (DFT-D) calculations. Calculation of the {sup 13}C SS-NMR spectrum based on the correct imine tautomer also provides considerably better agreement with the measured {sup 13}C SS-NMR spectrum.

  13. Three phenanthroline-metal complexes with topologically similar but geometrically different conformations.

    PubMed

    Harvey, Miguel Angel; Suarez, Sebastián; Baggio, Ricardo

    2016-11-01

    The structures of three related complexes of general formula M(pds)(nab)2 [pds is the peroxodi-sulfate anion and nab is an nitro-gen-containing aromatic base], viz. bis(2,9-dimethyl-1,10-phenanthroline-κ(2)N,N')(peroxodi-sulfato-κ(2)O,O')cadmium, [Cd(S2O8)(C14H12N2)2], (V), bis-(3,4,7,8-tetra-methy-1,10-phenanthroline-κ(2)N,N')(peroxodi-sulfato-κ(2)O,O')zinc, [Zn(S2O8)(C16H16N2)2], (VI), and bis-(3,4,7,8-tetra-methy-1,10-phenanthroline-κ(2)N,N')(peroxodi-sulfato-κ(2)O,O')cadmium, [Cd(S2O8)(C16H16N2)2], (VII), present the same topological coordination, with three chelating ligands in an MN4O2 polyhedron. The main difference resides in the fact that the first two complexes are bis-ected by a crystallographic twofold axis, thus providing a symmetrical environment to the cation, while in the third one this symmetry is disrupted into a clearly unsymmetrical disposition, probably by way of an unusually strong intra-molecular C-H⋯O hydrogen bond. The situation is compared with similar inter-actions in the literature. The structure of (V) is based on a redetermination in the correct space group C2/c of the structure originally described in the Cc space group [Harvey et al. (2001). Aust. J. Chem.54, 307-311; Marsh (2004 ▸). Acta Cryst. B60, 252-253].

  14. Etude structurale et vibrationnelle d’un nouveau composé complexe de cobalt: [Co(imidazole)4Cl]Cl

    PubMed Central

    Derbel, Amira; Mhiri, Tahar; Graia, Mohsen

    2015-01-01

    In the title complex, chlorido­tetra­kis­(1H-imidazole-κN 3)cobalt(II) chloride, [CoCl(C3H4N2)4]Cl, the CoII cation has a distorted square-pyramidal coordination environment. It is coordinated by four N atoms of four imidazole (Im) groups in the basal plane, and by a Cl atom in the apical position. It is isostructural with [Cu(Im)4Cl]Cl [Morzyk-Ociepa et al. (2012 ▸). J. Mol. Struct. 1028, 49–56] and [Cu(Im)4Br]Br [Hossaini Sadr et al. (2004 ▸). Acta Cryst. E60, m1324–m1326]. In the crystal, the [CoCl(C3H4N2)4]+ cations and Cl− anions are linked via N—H⋯Cl hydrogen bonds, forming layers parallel to (010). These layers are linked via C—H⋯Cl hydrogen bonds and C—H⋯π and π–π [inter-centroid distance = 3.794 (2) Å] inter­actions, forming a three-dimensional framework. The IR spectrum shows vibrational bands typical for imidazol groups. The monoclinic unit cell of the title compound emulates an ortho­rhom­bic cell as its β angle is close to 90°. The crystal is twinned, with the refined ratio of twin components being 0.569 (1):0.431 (1). PMID:26594402

  15. Raoult's law revisited: accurately predicting equilibrium relative humidity points for humidity control experiments.

    PubMed

    Bowler, Michael G; Bowler, David R; Bowler, Matthew W

    2017-04-01

    The humidity surrounding a sample is an important variable in scientific experiments. Biological samples in particular require not just a humid atmosphere but often a relative humidity (RH) that is in equilibrium with a stabilizing solution required to maintain the sample in the same state during measurements. The controlled dehydration of macromolecular crystals can lead to significant increases in crystal order, leading to higher diffraction quality. Devices that can accurately control the humidity surrounding crystals while monitoring diffraction have led to this technique being increasingly adopted, as the experiments become easier and more reproducible. Matching the RH to the mother liquor is the first step in allowing the stable mounting of a crystal. In previous work [Wheeler, Russi, Bowler & Bowler (2012). Acta Cryst. F68, 111-114], the equilibrium RHs were measured for a range of concentrations of the most commonly used precipitants in macromolecular crystallography and it was shown how these related to Raoult's law for the equilibrium vapour pressure of water above a solution. However, a discrepancy between the measured values and those predicted by theory could not be explained. Here, a more precise humidity control device has been used to determine equilibrium RH points. The new results are in agreement with Raoult's law. A simple argument in statistical mechanics is also presented, demonstrating that the equilibrium vapour pressure of a solvent is proportional to its mole fraction in an ideal solution: Raoult's law. The same argument can be extended to the case where the solvent and solute molecules are of different sizes, as is the case with polymers. The results provide a framework for the correct maintenance of the RH surrounding a sample.

  16. A second triclinic polymorph of azimsulfuron

    PubMed Central

    Kwon, Eunjin; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho

    2016-01-01

    The title compound, C13H16N10O5S (systematic name: 1-(4,6-di­meth­oxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2H-tetra­zol-5-yl)pyrazol-5-yl]sulfonyl}urea), is a second triclinic polymorph of this crystal [for the other, see: Jeon et al., (2015 ▸). Acta Cryst. E71, o470–o471]. There are two mol­ecules, A and B, in the asymmetric unit; the dihedral angles between the pyrazole ring and the tetra­zole and di­meth­oxy­pyrimidine ring planes are 72.84 (10) and 37.24 (14)°, respectively (mol­ecule A) and 84.38 (9) and 26.09 (15)°, respectively (mol­ecule B). Each mol­ecule features an intra­molecular N—H⋯N hydrogen bond. In the crystal, aromatic π–π stacking inter­actions [centroid–centroid separations = 3.9871 (16), 3.4487 (14) and 3.5455 (16) Å] link the mol­ecules into [001] chains. In addition, N—H⋯N, N—H⋯O, C—H⋯O and C—H⋯N hydrogen bonds occur, forming a three-dimensional architecture. We propose that the dimorphism results from differences in conformations and packing owing to different inter­molecular inter­actions, especially aromatic π–π stacking. PMID:27746943

  17. Ring-strain release in neutral and dicationic 7,8,17,18-tetra­bromo-5,10,15,20-tetra­phenyl­porphyrin: crystal structures of C44H26Br4N4 and C44H28Br4N4 2+·2ClO4 −·3CH2Cl2

    PubMed Central

    Scheidt, W. Robert; Duval, Hugues F.; Oliver, Allen G.

    2016-01-01

    Two porphyrin complexes were studied to determine the effects of protonation on ring deformation within the porphyrin. The porphyrin 7,8,17,18-tetra­bromo-5,10,15,20-tetra­phenyl­porphyrin, C44H26Br4N4, was selected because the neutral species is readily doubly protonated to yield a dication, which was crystallized here with perchlorate counter-ions as a di­chloro­methane tris­olvate, C44H28Br4N4 2+·2ClO4 −·3CH2Cl2. The centrosymmetric neutral species is observed to have a mild ‘ruffling’ of the pyrrole rings and is essentially planar throughout; intra­molecular N—H⋯N hydrogen bonds occur. In contrast, the dication exhibits considerable deformation, with the pyrrole rings oriented well out of the plane of the porphyrin, resulting in a ‘saddle’ conformation of the ring. The charged species forms N—H⋯O hydrogen bonds to the perchlorate anions, which lie above and below the plane of the porphyrin ring. Distortions to the planarity of the pyrrole rings in both cases are very minor. The characterization of the neutral species represents a low-temperature redetermination of the previous room-temperature analyses [Zou et al. (1995 ▸). Acta Cryst. C51, 760–761; Rayati et al. (2008 ▸). Polyhedron, pp. 2285–2290], which showed disorder and physically unrealistic displacement parameters. PMID:27308051

  18. Crystal structures of spinel-type Na2MoO4 and Na2WO4 revisited using neutron powder diffraction

    PubMed Central

    Fortes, A. Dominic

    2015-01-01

    Time-of-flight neutron powder diffraction data have been collected from Na2MoO4 and Na2WO4 to a resolution of sin (θ)/λ = 1.25 Å−1, which is substanti­ally better than the previous analyses using Mo Kα X-rays, providing roughly triple the number of measured reflections with respect to the previous studies [Okada et al. (1974 ▸). Acta Cryst. B30, 1872–1873; Bramnik & Ehrenberg (2004 ▸). Z. Anorg. Allg. Chem. 630, 1336–1341]. The unit-cell parameters are in excellent agreement with literature data [Swanson et al. (1962 ▸). NBS Monograph No. 25, sect. 1, pp. 46–47] and the structural parameters for the molybdate agree very well with those of Bramnik & Ehrenberg (2004 ▸). However, the tungstate structure refinement of Okada et al. (1974 ▸) stands apart as being conspicuously inaccurate, giving significantly longer W—O distances, 1.819 (8) Å, and shorter Na—O distances, 2.378 (8) Å, than are reported here or in other simple tungstates. As such, this work represents an order-of-magnitude improvement in precision for sodium molybdate and an equally substantial improvement in both accuracy and precision for sodium tungstate. Both compounds adopt the spinel structure type. The Na+ ions have site symmetry .-3m and are in octa­hedral coordination while the transition metal atoms have site symmetry -43m and are in tetra­hedral coordination. PMID:26090129

  19. Three phenanthroline–metal complexes with topologically similar but geometrically different conformations

    PubMed Central

    Harvey, Miguel Angel; Suarez, Sebastián; Baggio, Ricardo

    2016-01-01

    The structures of three related complexes of general formula M(pds)(nab)2 [pds is the peroxodi­sulfate anion and nab is an nitro­gen-containing aromatic base], viz. bis(2,9-dimethyl-1,10-phenanthroline-κ2 N,N′)(peroxodi­sulfato-κ2 O,O′)cadmium, [Cd(S2O8)(C14H12N2)2], (V), bis­(3,4,7,8-tetra­methy-1,10-phenanthroline-κ2 N,N′)(peroxodi­sulfato-κ2 O,O′)zinc, [Zn(S2O8)(C16H16N2)2], (VI), and bis­(3,4,7,8-tetra­methy-1,10-phenanthroline-κ2 N,N′)(peroxodi­sulfato-κ2 O,O′)cadmium, [Cd(S2O8)(C16H16N2)2], (VII), present the same topological coordination, with three chelating ligands in an MN4O2 polyhedron. The main difference resides in the fact that the first two complexes are bis­ected by a crystallographic twofold axis, thus providing a symmetrical environment to the cation, while in the third one this symmetry is disrupted into a clearly unsymmetrical disposition, probably by way of an unusually strong intra­molecular C—H⋯O hydrogen bond. The situation is compared with similar inter­actions in the literature. The structure of (V) is based on a redetermination in the correct space group C2/c of the structure originally described in the Cc space group [Harvey et al. (2001). Aust. J. Chem. 54, 307–311; Marsh (2004 ▸). Acta Cryst. B60, 252–253]. PMID:27840713

  20. Crystal structures of deuterated sodium molybdate dihydrate and sodium tungstate dihydrate from time-of-flight neutron powder diffraction

    PubMed Central

    Fortes, A. Dominic

    2015-01-01

    Time-of-flight neutron powder diffraction data have been measured from ∼90 mol% deuterated isotopologues of Na2MoO4·2H2O and Na2WO4·2H2O at 295 K to a resolution of sin (θ)/λ = 0.77 Å−1. The use of neutrons has allowed refinement of structural parameters with a precision that varies by a factor of two from the heaviest to the lightest atoms; this contrasts with the X-ray based refinements where precision may be > 20× poorer for O atoms in the presence of atoms such as Mo and W. The accuracy and precision of inter­atomic distances and angles are in excellent agreement with recent X-ray single-crystal structure refinements whilst also completing our view of the hydrogen-bond geometry to the same degree of statistical certainty. The two structures are isotypic, space-group Pbca, with all atoms occupying general positions, being comprised of edge- and corner-sharing NaO5 and NaO6 polyhedra that form layers parallel with (010) inter­leaved with planes of XO4 (X = Mo, W) tetra­hedra that are linked by chains of water mol­ecules along [100] and [001]. The complete structure is identical with the previously described molybdate [Capitelli et al. (2006 ▸). Asian J. Chem. 18, 2856–2860] but shows that the purported three-centred inter­action involving one of the water mol­ecules in the tungstate [Farrugia (2007 ▸). Acta Cryst. E63, i142] is in fact an ordinary two-centred ‘linear’ hydrogen bond. PMID:26279871

  1. Can X-ray constrained Hartree–Fock wavefunctions retrieve electron correlation?

    PubMed Central

    Genoni, Alessandro; Dos Santos, Leonardo H. R.; Meyer, Benjamin; Macchi, Piero

    2017-01-01

    The X-ray constrained wavefunction (XC-WF) method proposed by Jayatilaka [Jayatilaka & Grimwood (2001) ▸, Acta Cryst. A57, 76–86] has attracted much attention because it represents a possible third way of theoretically studying the electronic structure of atoms and molecules, combining features of the more popular wavefunction- and DFT-based approaches. In its original formulation, the XC-WF technique extracts statistically plausible wavefunctions from experimental X-ray diffraction data of molecular crystals. A weight is used to constrain the pure Hartree–Fock solution to the observed X-ray structure factors. Despite the wavefunction being a single Slater determinant, it is generally assumed that its flexibility could guarantee the capture, better than any other experimental model, of electron correlation effects, absent in the Hartree–Fock Hamiltonian but present in the structure factors measured experimentally. However, although the approach has been known for long time, careful testing of this fundamental hypothesis is still missing. Since a formal demonstration is impossible, the validation can only be done heuristically and, to accomplish this task, X-ray constrained Hartree–Fock calculations have been performed using structure factor amplitudes computed at a very high correlation level (coupled cluster) for selected molecules in isolation, in order to avoid the perturbations due to intermolecular interactions. The results show that a single-determinant XC-WF is able to capture the electron correlation effects only partially. The largest amount of electron correlation is extracted when: (i) a large external weight is used (much larger than what has normally been used in XC-WF calculations using experimental data); and (ii) the high-order reflections, which carry less information on the electron correlation, are down-weighted (or even excluded), otherwise they would bias the fitting towards the unconstrained Hartree–Fock wavefunction. PMID:28250952

  2. Corrigendum to "Basin-scale controls on the molybdenum-isotope composition of seawater during Oceanic Anoxic Event 2 (Late Cretaceous)" [Geochim. Cosmochim. Acta 178 (2016) 291-306

    NASA Astrophysics Data System (ADS)

    Dickson, Alexander J.; Jenkyns, Hugh C.; Porcelli, Donald; van den Boorn, Sander; Idiz, Erdem; Owens, Jeremy D.

    2016-09-01

    A recent molybdenum-isotope estimate of the extent of anoxic and euxinic conditions in the world ocean during Oceanic Anoxic Event 2 (∼94 Ma) concluded by discussing a contrast between the new results with existing estimates of marine euxinia based on sulphur isotopes. This suggested contrast was erroneous; when areal extents of marine anoxia and euxinia are calculated for both isotopic proxies, the agreement is actually striking, and highlights the fact that large areas of the global ocean probably remained well ventilated during this event.

  3. Erratum to "A novel strategy for spectrophotometric simultaneous determination of amitriptyline and nortriptyline based on derivation with a quinonoid compound in serum samples" [Spectrochim. Acta A Mol. Biomol. Spectrosc. 168, 2016, 235-243

    NASA Astrophysics Data System (ADS)

    Farnoudiyan-Habibi, Amir; Massoumi, Bakhshali; Jaymand, Mehdi

    2017-04-01

    The authors regret that the surname of author Amir Farnoudiyan-Habibi was misspelt as Amir Farnoudian-Habibi. In addition, the affiliation for the author was incorrect and should have been ;Young Researchers and Elite Club, Tabriz Branch, Islamic Azad University, P.O. Box: 5157944533, Tabriz, Islamic Republic of Iran;.

  4. Western Hemisphere Conference on Persons with Disabilities. Conference Proceedings (Washington, D.C., March 14-18, 1993) = Conferencia Hemisferica Occidental sobre Personas con Discapacidades. Actas de la Conferencia. (Washington, D.C., 14 al 18 de Marzo de 1993).

    ERIC Educational Resources Information Center

    Kelley, Jerry D., Ed.; And Others

    This document presents the proceedings of a conference which brought together delegates and First Ladies representing western hemisphere nations to address needs and issues affecting people with disabilities in the Americas. It presents the texts of two keynote addresses: "Small Triumphs, Big Victories: A Global View of Persons with…

  5. Comments on "Synthesis aspects, structural, spectroscopic, antimicrobial and room temperature ferromagnetism of zinc iodide complex with Schiff based ligand" by K. Shakila and S. Kalainathan, Spectrochim. Acta 135 A (2015) 1059-1065

    NASA Astrophysics Data System (ADS)

    Srinivasan, Bikshandarkoil R.; Nadkarni, V. S.

    2016-06-01

    Shakila and Kalainathan report on the synthetic and structural aspects of a zinc iodide complex with Schiff based ligand, which exhibits room temperature ferromagnetism. In this comment, many points of criticism, concerning the characterization of this so called zinc iodide complex of Schiff based ligand are highlighted to prove that the title paper is completely erroneous.

  6. Corrigendum to "Historical review: Anders Jonas Ångström and the foundation of spectroscopy - Commemorative article on the second centenary of his birth" [Spectrochim. Acta Part B, 102 (2014) 12-23

    NASA Astrophysics Data System (ADS)

    Reif-Acherman, Simón

    2015-07-01

    The following addendum should be added to the Acknowledgments of the above article. Due to the multiplicity of simultaneous activities in which I am continuously involved, I forgot mentioning that Prof. Dr. Klaus Hentschel, of the History Department of the University of Stuttgart (Germany) was helpful in obtaining some of the source material used in my review. In particular, Prof. Hentschel provided the scans of Anne Beckmann's work to which I was guided by passages in his book on "Mapping the spectrum", Oxford University Press (2002). I also followed his recommendation of contacting the Swedish historians of science, and Prof. Sven Widmalm among them; however, the correspondence was not successful.

  7. Corrigendum to "Isotopic and geochemical characterization of fossil brines of the Cambrian Mt. Simon sandstone and Ironton-Galesville formation from the Illinois Basin, USA" [Geochim. Cosmochim. Acta 165 (2015) 342-360

    NASA Astrophysics Data System (ADS)

    Labotka, Dana M.; Panno, Samuel V.; Locke, Randall A.; Freiburg, Jared T.

    2016-08-01

    The original Fig. 4 incorrectly represented data from Clayton et al. (1966). The deuterium values were reported in percent deuterium and mistaken by the authors as per mille. The corrected Fig. 4 Corrigendum is given and shows the data from Clayton et al. (1966) plotting in a similar manner as other published data for groundwater in the Illinois Basin. The data from Clayton et al. (1966) was not used in the discussion of the deep-seated Cambrian brines, and, therefore, this misrepresentation does not affect the conclusions of the original manuscript. The authors apologize for the oversight.

  8. Corrigendum to ‘Evidence for shock heating and constraints on Martian surface temperatures revealed by 40Ar/39Ar thermochronometry of Martian meteorites’ [Geochim. Cosmochim. Acta (2010) 6900–6920

    DOE PAGES

    Cassata, William S.; Shuster, David L.; Renne, Paul R.; ...

    2014-10-23

    Here, the authors regret they have discovered errors in Eq. (3) and in a spreadsheet used to calculate cosmogenic exposure ages shown in Table 1. Eq. (3) is missing a term. The spreadsheet errors concerned an incorrect cell reference and application of Eq. (3). Correction of these errors results in ~15–20% changes to the exposure ages of all samples, minor (generally <0.2%) changes to the radioisotopic ages of some samples (those that entailed a correction for chlorine-derived 38Ar calculated based on the exposure age; see Section 3.3), and statistically insignificant changes to the inferred trapped components identified through isochron analyses.more » These modifications have no impact on the modeling, discussions, or conclusions in the paper, nor do the changes to radioisotopic ages exceed the 1 sigma uncertainties.« less

  9. Corrigendum to ‘Evidence for shock heating and constraints on Martian surface temperatures revealed by 40Ar/39Ar thermochronometry of Martian meteorites’ [Geochim. Cosmochim. Acta (2010) 6900–6920

    SciTech Connect

    Cassata, William S.; Shuster, David L.; Renne, Paul R.; Weiss, Benjamin P.

    2014-10-23

    Here, the authors regret they have discovered errors in Eq. (3) and in a spreadsheet used to calculate cosmogenic exposure ages shown in Table 1. Eq. (3) is missing a term. The spreadsheet errors concerned an incorrect cell reference and application of Eq. (3). Correction of these errors results in ~15–20% changes to the exposure ages of all samples, minor (generally <0.2%) changes to the radioisotopic ages of some samples (those that entailed a correction for chlorine-derived 38Ar calculated based on the exposure age; see Section 3.3), and statistically insignificant changes to the inferred trapped components identified through isochron analyses. These modifications have no impact on the modeling, discussions, or conclusions in the paper, nor do the changes to radioisotopic ages exceed the 1 sigma uncertainties.

  10. Actas de la 4th mesa redonda sobre investigacion en "Lenguas Extranjeras" en la Universidad Autonoma Metropolitana 1996. (Proceedings from the 4th Roundtable on Investigation in Foreign Languages in the Autonomous Metropolitan University 1996).

    ERIC Educational Resources Information Center

    Zoreda, Margaret Lee, Comp.; Diop, Mamoudou Si, Comp.; Vivaldo Lima, Javier, Comp.

    The articles included in this volume were selected as exemplary papers from the conference in Mexico. The goal of the forum was to provide an opportunity for researchers from the three branches of the Universidad Autonoma Metropolitana (UAM) to meet and discuss research projects currently in progress at the university. The works presented here…

  11. Corrigendum to 'Evidence for shock heating and constraints on Martian surface temperatures revealed by 40Ar/39Ar thermochronometry of Martian meteorites' [Geochim. Cosmochim. Acta (2010) 6900-6920

    NASA Astrophysics Data System (ADS)

    Cassata, William S.; Shuster, David L.; Renne, Paul R.; Weiss, Benjamin P.

    2015-01-01

    The authors regret they have discovered errors in Eq. (3) and in a spreadsheet used to calculate cosmogenic exposure ages shown in Table 1. Eq. (3) is missing a term. The spreadsheet errors concerned an incorrect cell reference and application of Eq. (3). Correction of these errors results in ∼15-20% changes to the exposure ages of all samples, minor (generally <0.2%) changes to the radioisotopic ages of some samples (those that entailed a correction for chlorine-derived 38Ar calculated based on the exposure age; see Section 3.3), and statistically insignificant changes to the inferred trapped components identified through isochron analyses. These modifications have no impact on the modeling, discussions, or conclusions in the paper, nor do the changes to radioisotopic ages exceed the 1 sigma uncertainties.

  12. Reply to "Methane origin in the Samail ophiolite: Comment on 'Modern water/rock reactions in Oman hyperalkaline peridotite aquifers and implications for microbial habitability'" [Geochim. Cosmochim. Acta 179 (2016) 217-241

    NASA Astrophysics Data System (ADS)

    Miller, Hannah M.; Matter, Jürg M.; Kelemen, Peter; Ellison, Eric T.; Conrad, Mark; Fierer, Noah; Ruchala, Tyler; Tominaga, Masako; Templeton, Alexis S.

    2017-01-01

    We thank Dr. Giuseppe Etiope for his comment and the opportunity to further discuss why we consider the origin of the methane detected in subsurface fluids obtained from a peridotite aquifer in Oman to be enigmatic.

  13. Methane origin in the Samail ophiolite: Comment on "Modern water/rock reactions in Oman hyperalkaline peridotite aquifers and implications for microbial habitability" [Geochim. Cosmochim. Acta 179 (2016) 217-241

    NASA Astrophysics Data System (ADS)

    Etiope, Giuseppe

    2017-01-01

    Miller et al. (2016) report a new study of fluids in the peridotites of the Samail ophiolite in Oman related to modern serpentinization (olivine hydration), a process that can provide energy and raw materials for chemosynthetic microbial life. The authors, in particular, report an isotopic composition for methane (CH4) in groundwater near Ibra (up to 1.4 mM) that is unusually 13C-enriched (δ13CCH4 ∼ +2.4 and +3‰ VPDB), and consider the gas origin to be uncertain, i.e., abiotic or microbial, and to be modulated by significant fractionation due to oxidation or diffusion. The purpose of this comment is to clarify and correct a few points concerning the possible origin of the δ13CCH4 values, with the intention to promote a fruitful and constructive debate, considering the interest that there is for serpentinization and the associated formation of various gases.

  14. Coping with Social Change: Programs That Work. Proceedings of a Conference (Acapulco, Mexico, June 1989) = Como enfrentarse al cambio social: programas eficaces. Actas de uno Conferencia (Acapulco, Mexico, Junio de 1989).

    ERIC Educational Resources Information Center

    Hoskins, Irene, Ed.

    Written in English and Spanish, this document contains the proceedings of the 14th International Congress of Gerontology on concerns about the impact of rapid social change on the well-being of older women and families in Latin American and the Caribbean and about effective programs that address the needs of the older populations. The first…

  15. Corrigendum to "Synthesis and spectral characterization of new homologous 1,3,5-triaryl-2-pyrazolines: Influence of alkyloxy chain length on fluorescence" [Spectrochim. Acta Part A: Mol. Biomol. Spectrosc. 133 (2014) 182-189

    NASA Astrophysics Data System (ADS)

    Abbas, Asghar; Hussain, Safdar; Hafeez, Noureen; Naseer, Muhammad Moazzam

    2015-03-01

    The authors regret to inform that the affiliation of one of the authors, namely, Noureen Hafeez has been written as Department of Forensic Medicine & Toxicology, Rawalpindi Institute of Health Sciences (RIHS), Bahria University, Islamabad, Pakistan in the published article. The correct address is shown above.

  16. Comment on "Assessment of new DFT methods for predicting vibrational spectra and structure of cisplatin: Which density functional should we choose for studying platinum(II) complexes?" [Spectrochim. Acta A125 (2014) 431-439

    NASA Astrophysics Data System (ADS)

    Marques, Maria Paula M.; Batista de Carvalho, Luis A. E.; Parker, Stewart F.

    2015-02-01

    As researchers in the field of Pt(II) and Pd(II) compounds as potential anticancer agents, we were surprised by the recent paper by Malik and Michalska (hereafter MM) on the application of DFT methods to cisplatin

  17. WITHDRAWN: Corrigendum to "High-sensitive cardiac troponin I (hs-cTnl) values in patients with stable cardiovascular disease: An initial foray" [Clinica Chimica Acta 411 (2010) 812--817].

    PubMed

    Schulz, Olaf; Reinicke, Markus; Berghoefer, Gunnar H; Bensch, Ricarda; Kraemer, Jochen; Schimke, Ingolf; Jaffe, Allan S

    2010-05-18

    This article has been withdrawn at the request of the author(s) and/or editor. The Publisher apologizes for any inconvenience this may cause. The full Elsevier Policy on Article Withdrawal can be found at http://www.elsevier.com/locate/withdrawalpolicy.

  18. Comment on "Behavior of Re and Os during contact between an aqueous solution and oil: Consequences for the application of the Re-Os geochronometer to petroleum" [Geochim. Cosmochim. Acta 158 (2015) 1-21

    NASA Astrophysics Data System (ADS)

    Wu, Jia; Li, Zhen; Wang, Xuan-ce

    2016-08-01

    In a recent study, Mahdaoui et al. (2015) simulated the contact of oil with Re/Os-bearing aqueous fluids in petroleum reservoirs and concluded that both metals could be rapidly and substantially enriched in the oil fraction. These findings could have significant geological ramifications for the use of rhenium-osmium (Re-Os) geochronology in the age-dating of oil deposits. However, the lack of data reproducibility between parallel experiments and misused parameter of "recovery rate" has cast doubt on the main conclusions of the paper. Re-analyses of the raw data provided sufficient evidence to suggest that in petroleum basins with very low abundances of Re and Os, the extraction of these metals to oil is unlikely to be a geologically instantaneous process as the authors implied in their study. In addition, the possibility of reactor leakage in the contacting experiments cannot be completely ruled out.

  19. Corrigendum to "Recycling of crustal material by the Iceland mantle plume: New evidence from nitrogen elemental and isotope systematics of subglacial basalts" [Geochim. Cosmochim. Acta 176 (2016) 206-226

    NASA Astrophysics Data System (ADS)

    Halldórsson, Sæmundur A.; Hilton, David R.; Barry, Peter H.; Füri, Evelyn; Grönvold, Karl

    2016-08-01

    In Table 1 of the above published paper, N2/40Ar* ratios (column 13) are incorrect. A corrected table and updated figures (Figs. 6-8) are shown below. The correct N2/40Ar* values vary between 178 and 2.6 × 104, with a mean of 4.1 ± 2.1 (×103). Although this range in N2/40Ar* ratios is somewhat smaller compared to what was reported, it still displays considerably more heterogeneity compared to the DMM database. The new mean value is also significantly higher than the DMM mean (138 ± 65), as discussed. Therefore, the findings in the paper concerning heterogeneous and elevated N2/40Ar* ratios in Icelandic subglacial basalts still stand.

  20. Corrigendum to "Pharmaceutical analysis in solids using front face fluorescence spectroscopy and multivariate calibration with matrix correction by piecewise direct standardization" [Spectrochim. Acta Part A: Mol. Biomol. Spectrosc. 103 (2013) 311-318

    NASA Astrophysics Data System (ADS)

    Alves, Julio Cesar L.; Poppi, Ronei J.

    2014-03-01

    The authors regret to inform that the tick labels of the ternary diagram axes in Fig. 1 were shown from 0% to 1.0% instead of 0% to 100%. The correct values of 0% to 100% are shown in the corrected Fig. 1 (see below). The right contents of the active ingredients in the sample sets shown in the diagram are now in agreement with the stated throughout the paper.

  1. Derechos Educacionales de los Padres: Una Explicacion de los Procedimientos de Seguridad para los Padres de Ninos con Discapacidades. Bajo la Clausula del Acta de Educacion para Individuos con Discapacidades (IDEA) y las Reglas para la Administracion del Acta de Educacion para Ninos Excepcionales (Educational Rights of Parents: An Explanation of Procedural Safeguards Available to Parents of Children with Disabilities. Under Provisions of the Individuals with Disabilities Education Act (IDEA) and the Rules for the Administration of the Exceptional Children's Educational Act [ECEA]).

    ERIC Educational Resources Information Center

    Mountain Plains Regional Resource Center, Des Moines, IA.

    This pamphlet, in Spanish, describes Colorado parents' educational rights under federal and state special education rules and regulations. It addresses: (1) free appropriate public education and termination of services; (2) required prior notice to parents if there is a proposed change or refusal to change a child's special education program; (3)…

  2. Crystal structure of 4'-{[4-(2,2':6',2''-terpyrid-yl-4'-yl)phen-yl]ethyn-yl}biphenyl-4-yl (2,2,5,5-tetra-methyl-1-oxyl-3-pyrrolin-3-yl)formate benzene 2.5-solvate.

    PubMed

    Meyer, Andreas; Schnakenburg, Gregor; Schiemann, Olav

    2015-10-01

    ethynylphenyl spacer [Meyer et al. (2015). Acta Cryst. E71, 870-874].

  3. Chlorido(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III): a new triclinic polymorph of Fe(OEP)Cl.

    PubMed

    Kohnhorst, Saifon A; Haller, Kenneth J

    2014-04-01

    The previous structure determination of the title compound, [Fe(C36H44N4)Cl], was of a monoclinic polymorph [Senge (2005). Acta Cryst. E61, m399-m400]. The crystal structure of a new triclinic polymorph has been determined based on single-crystal X-ray diffraction data collected at 100 K. The asymmetric unit contains one molecule of the high-spin square-pyramidal iron(III) porphyrinate. The structure exhibits distinct nonstatistical alternative positions for most atoms and was consequently modeled as a whole-molecule disorder. The compound is characterized by an average Fe-N bond length of 2.065 (2) Å, an Fe-Cl bond length of 2.225 (4) Å, and the iron(III) cation displaced by 0.494 (4) Å from the plane of the 24-atom porphyrinate core, essentially the same as in the previously determined polymorph. Common features of the porphyrin plane-plane stacking involve two types of synthons, each of which can be further stabilized with additional H···Cl interactions to the axial chloride ligand, exhibiting concerted interactions of H atoms from the ethyl groups with the π-cloud electron density of adjacent molecules; the shortest methylene H-atom contacts are in the range 2.75-2.91 Å, resulting in plane-plane separations of 3.407 (4) and 3.416 (4) Å, and the shortest methyl H-atom contacts are 2.56-2.95 Å, resulting in plane-plane separations of 4.900 (5) and 4.909 (5) Å in the monoclinic polymorph. The plane-to-plane stacking synthons in the triclinic polymorph are similar, but at greater distances; the shortest methylene H-atom contacts are 2.86-2.94 Å, resulting in plane-plane separations of 3.45 (2) and 3.45 (3) Å, and the shortest methyl H-atom contacts are 2.89-3.20 Å, resulting in plane-plane separations of 5.081 (13) and 5.134 (13) Å, consistent with the density of the triclinic polymorph being 1.5% lower, suggesting lesser packing efficiency and lower stability in the triclinic polymorph. The major

  4. Molecular replacement then and now

    SciTech Connect

    Scapin, Giovanna

    2013-11-01

    A brief overview, with examples, of the evolution of molecular-replacement methods and models over the past few years is presented. The ‘phase problem’ in crystallography results from the inability to directly measure the phases of individual diffracted X-ray waves. While intensities are directly measured during data collection, phases must be obtained by other means. Several phasing methods are available (MIR, SAR, MAD, SAD and MR) and they all rely on the premise that phase information can be obtained if the positions of marker atoms in the unknown crystal structure are known. This paper is dedicated to the most popular phasing method, molecular replacement (MR), and represents a personal overview of the development, use and requirements of the methodology. The first description of noncrystallographic symmetry as a tool for structure determination was explained by Rossmann and Blow [Rossmann & Blow (1962 ▶), Acta Cryst.15, 24–31]. The term ‘molecular replacement’ was introduced as the name of a book in which the early papers were collected and briefly reviewed [Rossmann (1972 ▶), The Molecular Replacement Method. New York: Gordon & Breach]. Several programs have evolved from the original concept to allow faster and more sophisticated searches, including six-dimensional searches and brute-force approaches. While careful selection of the resolution range for the search and the quality of the data will greatly influence the outcome, the correct choice of the search model is probably still the main criterion to guarantee success in solving a structure using MR. Two of the main parameters used to define the ‘best’ search model are sequence identity (25% or more) and structural similarity. Another parameter that may often be undervalued is the quality of the probe: there is clearly a relationship between the quality and the correctness of the chosen probe and its usefulness as a search model. Efforts should be made by all structural biologists to

  5. Crystal packing in three related disaccharides: precursors to heparan sulfate oligosaccharides

    PubMed Central

    Gainsford, Graeme J.; Schwörer, Ralf; Tyler, Peter C.; Zubkova, Olga V.

    2015-01-01

    The three title compounds form part of a set of important precursor dissacharides which lead to novel therapeutics, in particular for Alzheimer’s disease. All three crystallize as poorly diffracting crystals with one independent mol­ecule in the asymmetric unit. Two of them are isostructural: 4-meth­oxy­phenyl 4-O-[6-O-acetyl-2-azido-3-O-benzyl-2-de­oxy-4-O-(9-fluor­en­yl­methyl­oxycarbon­yl)-α-d-gluco­pyranos­yl]-2-O-benzoyl-3-O-benzyl-6-O-chloro­acetyl-α-l-ido­pyran­oside, C59H56ClN3O16, (I), the ido-relative of a reported gluco-disaccharide [Gainsford et al., 2013 ▸). Acta Cryst. C69, 679–682] and 4-meth­oxy­phenyl 4-O-[6-O-acetyl-2-azido-3-O-benzyl-2-de­oxy-4-O-(9-fluorenyl­methyl­oxycarbon­yl)-α-d-gluco­pyranos­yl]-2-O-benzoyl-3-O-benzyl-6-O-meth­oxy­acetyl-α-l-ido­pyran­oside, C60H59N3O17, (II). Both exhibit similar conformational disorder of pendant groups. The third compound 4-meth­oxy­phenyl 4-O-[6-O-acetyl-2-azido-3,4-di-O-benzyl-2-de­oxy-α-d-gluco­pyranos­yl]-2-O-benzoyl-3-O-benzyl-6-O-meth­oxy­oacetyl-β-d-gluco­pyran­oside, C52H55N3O15, (III), illustrates that a slightly larger set of weak inter­molecular inter­actions can result in a less disordered mol­ecular arrangement. The mol­ecules are bound by weak C—H⋯O(ether) hydrogen bonds in (I) and (II), augmented by C—H⋯π inter­actions in (III). The absolute configurations were determined, although at varying levels of significance from the limited observed data. PMID:26090127

  6. Crystal structures of N(2),N(3),N(5),N(6)-tetra-kis-(pyridin-2-ylmeth-yl)pyrazine-2,3,5,6-tetra-carboxamide and N(2),N(3),N(5),N(6)-tetra-kis-(pyridin-4-ylmeth-yl)pyrazine-2,3,5,6-tetra-carboxamide.

    PubMed

    Cati, Dilovan S; Stoeckli-Evans, Helen

    2017-02-01

    The title compounds, C32H28N10O4· unknown solvent, (I), and C32H28N10O4, (II), are pyrazine-2,3,5,6-tetra-carboxamide derivatives. In (I), the substituents are (pyridin-2-ylmeth-yl)carboxamide, while in (II), the substituents are (pyridin-4-ylmeth-yl)carboxamide. Both compounds crystallize in the monoclinic space group P21/n, with Z' = 1 for (I), and Z' = 0.5 for (II). The whole mol-ecule of (II) is generated by inversion symmetry, the pyrazine ring being situated about a center of inversion. In (I), the four pyridine rings are inclined to the pyrazine ring by 83.9 (2), 82.16 (18), 82.73 (19) and 17.65 (19)°. This last dihedral angle involves a pyridine ring that is linked to the adjacent carboxamide O atom by an intra-molecular C-H⋯O hydrogen bond. In compound (II), the unique pyridine rings are inclined to the pyrazine ring by 33.3 (3) and 81.71 (10)°. There are two symmetrical intra-molecular C-H⋯O hydrogen bonds present in (II). In the crystal of (I), mol-ecules are linked by N-H⋯O and N-H⋯N hydrogen bonds, forming layers parallel to (10-1). The layers are linked by C-H⋯O and C-H⋯N hydrogen bonds, forming a three-dimensional framework. In the crystal of (II), mol-ecules are linked by N-H⋯N hydrogen bonds, forming chains propagating along the [010] direction. The chains are linked by a weaker N-H⋯N hydrogen bond, forming layers parallel to the (101) plane, which are in turn linked by C-H⋯O hydrogen bonds, forming a three-dimensional structure. In the crystal of compound (I), a region of disordered electron density was treated with the SQUEEZE routine in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9-18]. Their contribution was not taken into account during refinement. In compound (II), one of the pyridine rings is positionally disordered, and the refined occupancy ratio for the disordered Car-Car-Npy atoms is 0.58 (3):0.42 (3).

  7. Crystal structures of a copper(II) and the isotypic nickel(II) and palladium(II) complexes of the ligand (E)-1-[(2,4,6-tri-bromo-phen-yl)diazen-yl]naphthalen-2-ol.

    PubMed

    Chetioui, Souheyla; Rouag, Djamil-Azzeddine; Djukic, Jean-Pierre; Bochet, Christian G; Touzani, Rachid; Bailly, Corinne; Crochet, Aurélien; Fromm, Katharina M

    2016-08-01

    In the copper(II) complex, bis-{(E)-1-[(2,4,6-tri-bromo-phen-yl)diazen-yl]naph-thalen-2-olato}copper(II), [Cu(C16H8Br3N2O)2], (I), the metal cation is coord-inated by two N atoms and two O atoms from two bidentate (E)-1-[(2,4,6-tri-bromo-phen-yl)diazen-yl]naphthalen-2-olate ligands, forming a slightly distorted square-planar environment. In one of the ligands, the tri-bromo-benzene ring is inclined to the naphthalene ring system by 37.4 (5)°, creating a weak intra-molecular Cu⋯Br inter-action [3.134 (2) Å], while in the other ligand, the tri-bromo-benzene ring is inclined to the naphthalene ring system by 72.1 (6)°. In the isotypic nickel(II) and palladium(II) complexes, namely bis-{(E)-1-[(2,4,6-tri-bromo-phen-yl)diazen-yl]naphthalen-2-olato}nickel(II), [Ni(C16H8Br3N2O)2], (II), and bis-{(E)-1-[(2,4,6-tri-bromo-phen-yl)diazen-yl]naphthalen-2-olato}palladium(II), [Pd(C16H8Br3N2O)2], (III), respectively, the metal atoms are located on centres of inversion, hence the metal coordination spheres have perfect square-planar geometries. The tri-bromo-benzene rings are inclined to the naphthalene ring systems by 80.79 (18)° in (II) and by 80.8 (3)° in (III). In the crystal of (I), mol-ecules are linked by C-H⋯Br hydrogen bonds, forming chains along [010]. The chains are linked by C-H⋯π inter-actions, forming sheets parallel to (011). In the crystals of (II) and (III), mol-ecules are linked by C-H⋯π inter-actions, forming slabs parallel to (10-1). For the copper(II) complex (I), a region of disordered electron density was corrected for using the SQUEEZE routine in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9-18]. The formula mass and unit-cell characteristics of the disordered solvent mol-ecules were not taken into account during refinement.

  8. Polymorphism of NaVO2F2: a P2₁/c superstructure with pseudosymmetry of P2₁/m in the subcell.

    PubMed

    Yu, Zi-Qun; Wang, Jing-Quan; Huang, Ya-Xi; Botis, Sanda M; Pan, Yuanming; Mi, Jin-Xiao

    2015-06-01

    The ADDSYM routine in the program PLATON [Spek (2015). Acta Cryst. C71, 9-18] has helped researchers to avoid structures of (metal-)organic compounds being reported in an unnecessarily low symmetry space group. However, determination of the correct space group may get more complicated in cases of pseudosymmetric inorganic compounds. One example is NaVO2F2, which was reported [Crosnier-Lopez et al. (1994). Eur. J. Solid State Inorg. Chem. 31, 957-965] in the acentric space group P2₁ based on properties but flagged by ADDSYM as (pseudo)centrosymmetric P2₁/m within default distance tolerances. Herein a systematic investigation reveals that NaVO2F2 exists in at least four polymorphs: P2₁, (I), P2₁/m, (II), P2₁/c, (III), and one or more low-temperature ones. The new centrosymmetric modification, (III), with the space group P2₁/c has a similar atomic packing geometry to phase (I), except for having a doubled c axis. The double-cell of phase (III) arises from atomic shifts from the glide plane c at (x, ¼, z). With increasing temperature, the number of observed reflections decreases. The odd l reflections gradually become weaker and, correspondingly, all atoms shift towards the glide plane, resulting in a gradual second-order transformation of (III) into high-temperature phase (II) (P2₁/m) at below 493 K. At least one first-order enantiotropic phase transition was observed below 139 K from both the single-crystal X-ray diffraction and the differential scanning calorimetry analyses. Periodic first-principles calculations within density functional theory show that both P2₁/c superstructure (III) and P2₁ substructure (I) are more stable than P2₁/m structure (II), and that P2₁/c superstructure (III) is more stable that P2₁ substructure (I).

  9. PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors.

    PubMed

    Spek, Anthony L

    2015-01-01

    The completion of a crystal structure determination is often hampered by the presence of embedded solvent molecules or ions that are seriously disordered. Their contribution to the calculated structure factors in the least-squares refinement of a crystal structure has to be included in some way. Traditionally, an atomistic solvent disorder model is attempted. Such an approach is generally to be preferred, but it does not always lead to a satisfactory result and may even be impossible in cases where channels in the structure are filled with continuous electron density. This paper documents the SQUEEZE method as an alternative means of addressing the solvent disorder issue. It conveniently interfaces with the 2014 version of the least-squares refinement program SHELXL [Sheldrick (2015). Acta Cryst. C71. In the press] and other refinement programs that accept externally provided fixed contributions to the calculated structure factors. The PLATON SQUEEZE tool calculates the solvent contribution to the structure factors by back-Fourier transformation of the electron density found in the solvent-accessible region of a phase-optimized difference electron-density map. The actual least-squares structure refinement is delegated to, for example, SHELXL. The current versions of PLATON SQUEEZE and SHELXL now address several of the unnecessary complications with the earlier implementation of the SQUEEZE procedure that were a necessity because least-squares refinement with the now superseded SHELXL97 program did not allow for the input of fixed externally provided contributions to the structure-factor calculation. It is no longer necessary to subtract the solvent contribution temporarily from the observed intensities to be able to use SHELXL for the least-squares refinement, since that program now accepts the solvent contribution from an external file (.fab file) if the ABIN instruction is used. In addition, many twinned structures containing disordered solvents are now also

  10. Crystal structures of N 2,N 3,N 5,N 6-tetra­kis­(pyridin-2-ylmeth­yl)pyrazine-2,3,5,6-tetra­carboxamide and N 2,N 3,N 5,N 6-tetra­kis­(pyridin-4-ylmeth­yl)pyrazine-2,3,5,6-tetra­carboxamide

    PubMed Central

    Cati, Dilovan S.; Stoeckli-Evans, Helen

    2017-01-01

    The title compounds, C32H28N10O4· unknown solvent, (I), and C32H28N10O4, (II), are pyrazine-2,3,5,6-tetra­carboxamide derivatives. In (I), the substituents are (pyridin-2-ylmeth­yl)carboxamide, while in (II), the substituents are (pyridin-4-ylmeth­yl)carboxamide. Both compounds crystallize in the monoclinic space group P21/n, with Z′ = 1 for (I), and Z′ = 0.5 for (II). The whole mol­ecule of (II) is generated by inversion symmetry, the pyrazine ring being situated about a center of inversion. In (I), the four pyridine rings are inclined to the pyrazine ring by 83.9 (2), 82.16 (18), 82.73 (19) and 17.65 (19)°. This last dihedral angle involves a pyridine ring that is linked to the adjacent carboxamide O atom by an intra­molecular C—H⋯O hydrogen bond. In compound (II), the unique pyridine rings are inclined to the pyrazine ring by 33.3 (3) and 81.71 (10)°. There are two symmetrical intra­molecular C—H⋯O hydrogen bonds present in (II). In the crystal of (I), mol­ecules are linked by N—H⋯O and N—H⋯N hydrogen bonds, forming layers parallel to (10-1). The layers are linked by C—H⋯O and C—H⋯N hydrogen bonds, forming a three-dimensional framework. In the crystal of (II), mol­ecules are linked by N—H⋯N hydrogen bonds, forming chains propagating along the [010] direction. The chains are linked by a weaker N—H⋯N hydrogen bond, forming layers parallel to the (101) plane, which are in turn linked by C—H⋯O hydrogen bonds, forming a three-dimensional structure. In the crystal of compound (I), a region of disordered electron density was treated with the SQUEEZE routine in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9–18]. Their contribution was not taken into account during refinement. In compound (II), one of the pyridine rings is positionally disordered, and the refined occupancy ratio for the disordered Car—Car—Npy atoms is 0.58 (3):0.42 (3). PMID:28217363

  11. Orientation and optical properties of methylene blue crystal for better understanding of interactions with clay mineral surface

    NASA Astrophysics Data System (ADS)

    Milošević, Maja; Logar, Mihovil

    2013-04-01

    twinning of feldspar minerals. Final result of molecular polymerization is represented as crystal framework of methylene blue. Model of the MB molecular aggregation in the crystal structure could be used as a way for the interpretation of the thin layer structure and the molecular aggregation on the clay surface. References - Hang P.T. & Brindley G.W., (1970), Clays and Clay Minerals, 18, 203-212. - Bujdak J., Iyi N., Kaneko Y. and Sasai R., (2003), Clay Minerals (2003), 38, 561-572. - Li F. and Zare R.N., (2005), J. Phys. Chem. B 2005, 109, 3330-3333. - Marr III, H.E., Stewart, J.M. and Chiu, M.F., (1973), Acta Cryst. (1973), B29, 847. - Bujdak J., (2006), Applied Clay Science 34 (2006) 58 - 73

  12. Crystal structures of a copper(II) and the isotypic nickel(II) and palladium(II) complexes of the ligand (E)-1-[(2,4,6-tri­bromo­phen­yl)diazen­yl]naphthalen-2-ol

    PubMed Central

    Chetioui, Souheyla; Rouag, Djamil-Azzeddine; Djukic, Jean-Pierre; Bochet, Christian G.; Touzani, Rachid; Bailly, Corinne; Crochet, Aurélien; Fromm, Katharina M.

    2016-01-01

    In the copper(II) complex, bis­{(E)-1-[(2,4,6-tri­bromo­phen­yl)diazen­yl]naph­thalen-2-olato}copper(II), [Cu(C16H8Br3N2O)2], (I), the metal cation is coord­inated by two N atoms and two O atoms from two bidentate (E)-1-[(2,4,6-tri­bromo­phen­yl)diazen­yl]naphthalen-2-olate ligands, forming a slightly distorted square-planar environment. In one of the ligands, the tri­bromo­benzene ring is inclined to the naphthalene ring system by 37.4 (5)°, creating a weak intra­molecular Cu⋯Br inter­action [3.134 (2) Å], while in the other ligand, the tri­bromo­benzene ring is inclined to the naphthalene ring system by 72.1 (6)°. In the isotypic nickel(II) and palladium(II) complexes, namely bis­{(E)-1-[(2,4,6-tri­bromo­phen­yl)diazen­yl]naphthalen-2-olato}nickel(II), [Ni(C16H8Br3N2O)2], (II), and bis­{(E)-1-[(2,4,6-tri­bromo­phen­yl)diazen­yl]naphthalen-2-olato}palladium(II), [Pd(C16H8Br3N2O)2], (III), respectively, the metal atoms are located on centres of inversion, hence the metal coordination spheres have perfect square-planar geometries. The tri­bromo­benzene rings are inclined to the naphthalene ring systems by 80.79 (18)° in (II) and by 80.8 (3)° in (III). In the crystal of (I), mol­ecules are linked by C—H⋯Br hydrogen bonds, forming chains along [010]. The chains are linked by C—H⋯π inter­actions, forming sheets parallel to (011). In the crystals of (II) and (III), mol­ecules are linked by C—H⋯π inter­actions, forming slabs parallel to (10-1). For the copper(II) complex (I), a region of disordered electron density was corrected for using the SQUEEZE routine in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9–18]. The formula mass and unit-cell characteristics of the disordered solvent mol­ecules were not taken into account during refinement. PMID:27536389

  13. Synthesis of Inorganic Polymers as Gl ass Precursors and for Other Uses. Preceramic Block or Graft Copolymers as Potential Precursors to Nanocomposite Materials

    DTIC Science & Technology

    1989-01-01

    4. K. Kamiya, M . Ohya , and T. Yoko, J. Non-Cryst. Sol. (1986) 83, 208. 5. H. Zhang and C. G. Pantano, J. Non-Cryst. Sol. (1989) this issue. 6. a. J. F...Hoppe, Richard M . Laine, Jeffrey A. Rahn and John F. Harrod To Be Published in Fourth International Conference on Ultrastructure Processing of Glasses...Graft Copolymers as Potential Precursors to Nanocomposite Materials Kay A. Youngdahl, Martin L. Hoppe, Richard M . Laine* Jeffrey A. Rahn and John F

  14. Development of Multifunctional Ultra-Nonlinear Liquids and Liquid Crystals for Sensor Protection Applications

    DTIC Science & Technology

    2008-03-01

    13. I. C. Khoo, Yana Zhang Williams, B. Lewis and T. Mallouk, "Photorefractive CdSe and gold nanowire -doped liquid crystals and polymer-dispersed...34Photorefractive CdSe and gold nanowire -doped liquid crystals and polymer-dispersed-liquid-crystal photonic crystals," Mol. Cryst. Liq. Cryst. 446: 233...Nonlinear nematic liquid crystals - Enhanced photorefractivity of CdSe nano-rod doped nematic liquid crystal--------------- 5 2.3 Extremely nonlinear

  15. Experimental Investigations and Numerical Modeling of Optical Phase Modulation by Dual-Frequency Nematic Liquid Crystals

    DTIC Science & Technology

    2006-01-17

    Q. Lu, Y.-H. Wu, F. Du, H.-Y. Wang, S.-T. Wu,Jap. J. Appl. Phys. 44, 1292 (2005). 27. A. B Golovin , S. V. Shiyanovskii, O. D. Lavrentovich, SID 03...DIGEST, 1472 (2003). 28. Y.Yin, M. Gu, A. B. Golovin , S. V. Shiyanovskii, O.D. Lavrentovich, Mol. Cryst. Liq. Cryst. 421, 133 (2004). 29. Mikhail I

  16. Physical-Chemical Studies on Rodlike Polymer Compositions

    DTIC Science & Technology

    1994-09-20

    Scientific research indicated by *: 145. Refractive Indices Dispersion and Order of Lyotropic Liquid Crystal Polymers, H. Mattoussi, M. Srinivassarao, P...Polymer, M. Srinivassarao and G. C. Berry, Mol. Cryst. Liq. Cryst., 223, 99 (1992). * 147. Birefringence and Dispersion of Uniaxial Media, H. Mattoussi, M...Condensation and Commentary of "Shear Rheology and Shear-Induced Textures of a Thermotropic Copolvesteramide" by T. De’N~ve, P. Navard and M. Klman

  17. Novel Liquid Crystals - Polymers and Monomers - As Nonlinear Optical Materials

    DTIC Science & Technology

    1987-12-31

    and pyridine N - oxides . Results of collaborative efforts in further characterization (electrooptic, dielectric, Langmuir-Blodgett films) are described...Polymalonate Liquid Crystals for Nonlinear Optics", A. C. Griffin, A. M. Bhatti and R. S. L. Hung, Mol Cryst LiS Cryst, 155, 129 (1988). " Pyridine N - oxides ... pyridine N - oxide based side chain polymers having a push-pull pi electronic structure, (d) generation of a series of copolymers involving both an nlo

  18. Flameless Atomic Absorption Spectroscopy: Effects of Nitrates and Sulfates.

    DTIC Science & Technology

    1980-05-01

    oxide by graphite followed by sublimation of the metal. Frech and Cedergren investigated high temperature equilibria in graphite furnace atomizers. 1 4...Acta, 72, 49 (1974). 13. R.E. Sturgeon, C.L. Chakrabarti, and C.H. Langford, Anal. Chem., 48, 1792 (1976). 14. W. Frech and A. Cedergren , Anal. Chim...Acta, 82, 83 (1976). 15. W. Frech, Anal. Chim. Acta, 77, 43 (1975). 16. W. Frech and A. Cedergren , Anal. Chim. Acta, 88, 57 (1977). CHAPTER III

  19. Adaptive continuous twisting algorithm

    NASA Astrophysics Data System (ADS)

    Moreno, Jaime A.; Negrete, Daniel Y.; Torres-González, Victor; Fridman, Leonid

    2016-09-01

    In this paper, an adaptive continuous twisting algorithm (ACTA) is presented. For double integrator, ACTA produces a continuous control signal ensuring finite time convergence of the states to zero. Moreover, the control signal generated by ACTA compensates the Lipschitz perturbation in finite time, i.e. its value converges to the opposite value of the perturbation. ACTA also keeps its convergence properties, even in the case that the upper bound of the derivative of the perturbation exists, but it is unknown.

  20. The Behaviors that College Students Classify as Political Bias: Preliminary Findings and Implications

    ERIC Educational Resources Information Center

    Tollini, Craig

    2009-01-01

    There have been a number of recently published books and reports about the existence of a liberal bias in academia (e.g., ACTA 2005, ACTA 2006, Berube 2006, Black 2004, Horowitz 2006, Horowitz 2008, and Shapiro 2004). Sociology is one of the disciplines that is most frequently cited as "producers" of bias in two of these studies (ACTA 2006,…

  1. Guia del Proceso del IFSP de Colorado: Conexiones para la Ninez Temprana, Iniciativa Infantil de Colorado Parte C del Acta de Educacion para Individuos con Desabilidades (Colorado Guidelines for the IFSP Process: Early Childhood Connections, Colorado's Infant/Toddler Initiative for Part C of the Individuals with Disabilities Education Act).

    ERIC Educational Resources Information Center

    Miller, Jerri; Petersen, Sandy

    This booklet for Spanish-speaking parents of young children with disabilities describes Colorado's Individualized Family Service Plan (IFSP) process. It explains guidelines, shares family stories and reflections for families and care providers, and the describes the values that drive the IFSP process in Colorado. Information is provided on…

  2. Comment on "Structural and vibrational studies on 1-(5-Methyl- [1,3,4] thiadiazol-2-yl)-pyrolidin-2-ol" [Spectrochimica Acta Part A, 152 (2016) 252-261]. The importance of intramolecular OH ⋯ N hydrogen bonding in the conformational properties of thiadiazol-pyrrolidin-2-ol bearing species

    NASA Astrophysics Data System (ADS)

    Laurella, Sergio L.; Erben, Mauricio F.

    2016-07-01

    The title paper [1] reports a study on the spectroscopic and physicochemical properties of 1-(5-methyl- [1,3,4]thiadiazol-2-yl)-pyrrolidin-2-ol (MTPN) based on experimental and theoretical data. The latter ones are based on the computed molecular structure for a rather unusual conformer. Here, after a careful analysis of the conformational space of MTPN, the most stable conformation was determined for the molecule isolated in a vacuum, which results to be 21.9 kJ/mol more stable than the conformer reported previously. Our study also includes the closely related species 1-(5-trifluoromethyl- [1,3,4]thiadiazol-2-yl)-pyrrolidin-2-ol (FMTPN). An intramolecular OH ⋯ N hydrogen bond determines the conformational behavior of the [1,3,4]thiadiazol-2-yl)-pyrrolidin-2-ol group as demonstrated by Natural Bond Orbital population analysis.

  3. Comment on "Structural and vibrational studies on 1-(5-Methyl- [1,3,4] thiadiazol-2-yl)-pyrolidin-2-ol" [Spectrochimica Acta Part A, 152 (2016) 252-261]. The importance of intramolecular OH⋯N hydrogen bonding in the conformational properties of thiadiazol-pyrrolidin-2-ol bearing species.

    PubMed

    Laurella, Sergio L; Erben, Mauricio F

    2016-07-05

    The title paper [1] reports a study on the spectroscopic and physicochemical properties of 1-(5-methyl- [1,3,4]thiadiazol-2-yl)-pyrrolidin-2-ol (MTPN) based on experimental and theoretical data. The latter ones are based on the computed molecular structure for a rather unusual conformer. Here, after a careful analysis of the conformational space of MTPN, the most stable conformation was determined for the molecule isolated in a vacuum, which results to be 21.9kJ/mol more stable than the conformer reported previously. Our study also includes the closely related species 1-(5-trifluoromethyl- [1,3,4]thiadiazol-2-yl)-pyrrolidin-2-ol (FMTPN). An intramolecular OH⋯N hydrogen bond determines the conformational behavior of the [1,3,4]thiadiazol-2-yl)-pyrrolidin-2-ol group as demonstrated by Natural Bond Orbital population analysis.

  4. Reply to the comment by Wu et al. (2016) on "Behavior of Re and Os during contact between an aqueous solution and oil: Consequences for the application of the Re-Os geochronometer to petroleum" [Geochim. Cosmochim. Acta 158 (2015) 1-21

    NASA Astrophysics Data System (ADS)

    Reisberg, Laurie; Michels, Raymond; Mahdaoui, Fatima

    2016-08-01

    We reply here to the questions raised by Wu et al. concerning the results published by Mahdaoui et al. (2015). This paper describes experiments in which aqueous solutions containing ReO4- and OsCl62- were brought in contact with natural oils at various ranges of concentration, time and temperature. The main observation is that the transfer of Re and Os to oils is very efficient under all experimental conditions. Wu et al. argue that thermodynamic equilibrium was not achieved in these experiments as apparent partition coefficients are inconsistent. They conclude that the experiments were flawed by possible leaking of reactors and that the conclusions by Mahdaoui et al. (2015) were not justified. In the following reply we explain that Mahdaoui et al. (2015) never claimed that thermodynamic equilibrium was achieved. Any calculations or considerations in this context are therefore meaningless. We recall the objectives of our publication, which were to experimentally test the behavior of ReO4- and OsCl6- (two plausible chemical forms of Re and Os in deep aquifers of petroleum systems) in aqueous solution-oil systems. To our knowledge these are the first experiments of their kind. The parameters that could influence the precision and reproducibility of our results were discussed in detail in Mahdaoui et al. (2015). The essential point is that all 60 of the experiments provide evidence of substantial transfer of Re and Os from water to oil. In contrast to what was mistakenly understood by Wu et al., the paper does not challenge the use of Re-Os to date geological events affecting petroleum. Instead, by providing a mechanism that might allow Os isotopic homogenization on a basin-wide scale, a critical step missing from most current models, it offers a possible explanation of how Re-Os geochronology in oils could potentially work. More generally, our study suggests that transfer of Re and Os from waters to oil may be an important phenomenon that should not be overlooked.

  5. Actin isoform specificity is required for the maintenance of lactation

    PubMed Central

    Weymouth, Nate; Shi, Zengdun; Rockey, Don C.

    2014-01-01

    Smooth muscle α-actin (Acta2) is one of six highly conserved mammalian actin isoforms that appear to exhibit functional redundancy. Nonetheless, we have postulated a specific functional role for the smooth muscle specific isoform. Here, we show that Acta2 deficient mice have a remarkable mammary phenotype such that dams lacking Acta2 are unable to nurse their offspring effectively. The phenotype was rescued in cross fostering experiments with wild type mice, excluding a developmental defect in Acta2 null pups. The mechanism for the underlying phenotype is due to myoepithelial dysfunction postpartum resulting in precocious involution. Further, we demonstrate a specific defect in myoepithelial cell contractility in Acta2 null mammary glands, despite normal expression of cytoplasmic actins. We conclude that Acta2 specifically mediates myoepithelial cell contraction during lactation and that this actin isoform therefore exhibits functional specificity. PMID:22123032

  6. CREDO: a structural interactomics database for drug discovery.

    PubMed

    Schreyer, Adrian M; Blundell, Tom L

    2013-01-01

    CREDO is a unique relational database storing all pairwise atomic interactions of inter- as well as intra-molecular contacts between small molecules and macromolecules found in experimentally determined structures from the Protein Data Bank. These interactions are integrated with further chemical and biological data. The database implements useful data structures and algorithms such as cheminformatics routines to create a comprehensive analysis platform for drug discovery. The database can be accessed through a web-based interface, downloads of data sets and web services at http://www-cryst.bioc.cam.ac.uk/credo. Database URL: http://www-cryst.bioc.cam.ac.uk/credo.

  7. IMACS 󈨟: Proceedings of the IMACS World Congress on Computation and Applied Mathematics (13th) Held in Dublin, Ireland on July 22-26, 1991. Volume 2. Computational Fluid Dynamics and Wave Propagation, Parallel Computing, Concurrent and Supercomputing, Computational Physics/Computational Chemistry and Evolutionary Systems

    DTIC Science & Technology

    1991-01-01

    Rev . Lett.,.Y9. 132 (1982).ES IV is found almost at a point value of F . As F 8 . Chirikov.B.V., Phys . Rept., 52. 265 (1979). increases toward Fw...P., and JerOme, B. (1989). Phys . Rev . A S, . ,..40, 317. 6. Pieranski, P., JerOme, B., and Gabay, M. (1990). Mol. Cryst. -Lia. Cryst. 179, 285. f ... Phys . Lett. 141A, 412 (1989) 7. F . J. Romelras and E. Ott, Phys . Roy. 35A, 4404 (1987) 8 . T. Kapltaniak et al., J. Phys A, 23, (19qO) 9. H.S.

  8. Crystal structures of a novel NNN pincer ligand and its dinuclear titanium(IV) alkoxide pincer complex

    PubMed Central

    Pedziwiatr, Jakub; Ghiviriga, Ion; Veige, Adam S.

    2017-01-01

    exhibits donor N—H groups, no hydrogen bonding is found in either one, perhaps due to the bulky groups around them. One of the ethyl groups of the ether ligand of 1 is disordered and refined in two parts with site-occupation factors of 0.812 (8) and 0.188 (8). One and a half toluene solvent mol­ecules are also present in the asymmetric unit of 2. The toluene mol­ecules were significantly disordered and could not be modeled properly, thus SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9–18] was used to remove their contributions to the overall intensity data. PMID:28217325

  9. Crystal structure of 4′-{[4-(2,2′:6′,2′′-terpyrid­yl-4′-yl)phen­yl]ethyn­yl}biphenyl-4-yl (2,2,5,5-tetra­methyl-1-oxyl-3-pyrrolin-3-yl)formate benzene 2.5-solvate

    PubMed Central

    Meyer, Andreas; Schnakenburg, Gregor; Schiemann, Olav

    2015-01-01

    ′-terpyridine (3), which has an ethynylphenyl spacer [Meyer et al. (2015). Acta Cryst. E71, 870–874]. PMID:26594417

  10. Crystal structures of a novel NNN pincer ligand and its dinuclear titanium(IV) alkoxide pincer complex.

    PubMed

    Pedziwiatr, Jakub; Ghiviriga, Ion; Abboud, Khalil A; Veige, Adam S

    2017-02-01

    -H groups, no hydrogen bonding is found in either one, perhaps due to the bulky groups around them. One of the ethyl groups of the ether ligand of 1 is disordered and refined in two parts with site-occupation factors of 0.812 (8) and 0.188 (8). One and a half toluene solvent mol-ecules are also present in the asymmetric unit of 2. The toluene mol-ecules were significantly disordered and could not be modeled properly, thus SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9-18] was used to remove their contributions to the overall intensity data.

  11. Trinuclear nickel coordination complexes of phenanthrene-9,10-dione dioxime.

    PubMed

    Williams, Owen M; Cowley, Alan H

    2016-04-01

    the fluorido-boronate structure, the solvent (DCM) was too badly disordered to be modelled, so its contribution was removed using SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9-18].

  12. Trinuclear nickel coordination complexes of phenanthrene-9,10-dione dioxime

    PubMed Central

    Williams, Owen M.; Cowley, Alan H.

    2016-01-01

    oriented along the c axis. In the fluorido­boronate structure, the solvent (DCM) was too badly disordered to be modelled, so its contribution was removed using SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9–18]. PMID:27375884

  13. China Report, Science and Technology, No. 188

    DTIC Science & Technology

    1983-02-18

    PHYSICS DIWEN WULI [ACTA PHYSICA TEMPERATURAE HUMILIS SINICA], No 4, 1982 ...................................................... 13 THERMOPHYSIC S...Epoxy Resin" SOURCE: Beijing DIWEN WULI [ACTA PHYSICA TEMPERATURAE HUMILIS SINICA] in Chinese No 4, 1982 pp 284-290 TEXT OF ENGLISH ABSTRACT: A...34Investigations of Model JWL-150A Superconducting Magnet Power Supply and SCR Automatic Protection System" SOURCE: Beijing DIWEN WULI [ACTA PHYSICA TEMPERATURAE

  14. JPRS Report, Science & Technology. China: Stealth/Counter-Stealth Research.

    DTIC Science & Technology

    1992-11-19

    Frequency-Selective Surfaces 92FE0801F Beijing DIANZIXUEBAO [ACTA ELECTRONICA SINICA] in Chinese Vol 20 No 6, Jun 92 pp 85-88 [Article by Shen...microwave devices and electromag- netic scattering. Motion Compensation Method in ISAR Imaging 92FE0801A Beijing DIANZIXUEBAO [ACTA ELECTRONICA ...Chinese Society of Electronics and an editor of DIANZI XUEBAO [ACTA ELECTRONICA SINICA]. Deng Wenbiao Born in February 1961, he graduated from the

  15. Resonance Scattering Analysis by Autoregressive Models Applied to Air-Filled, Cylindrical, Thin Walled Shells in Water

    DTIC Science & Technology

    1997-10-01

    plane wave by a circular cylindrical shell. Results of computations. Acustica - Acta Acustica , 82, 1996: 689-697. [5] de Billy M., Determination of the...circumferential waves on cylindrical elastic shells. Acustica - Acta Acustica , 82, 1996: 707-716. [14] Bhattacharyya G.K., and Johnson R.A., Statistical...22] Batard H, Talmant M., and Quentin G.J., The Acoustical Characteristics Estimation Method (MECA) applied to cylinders and shells. Acta Acustica

  16. Outdoor Sound Propagation Modelling in Complex Environments: Recent Developments in the Parabolic Equation Method

    DTIC Science & Technology

    2006-10-01

    equation for sound waves in inhomogeneous moving media”, Acustica united with Acta Acustica , Vol 83(3), pp 455-460,1997. [3] L. Dallois, Ph. Blanc...propagation in a turbulent atmosphere within the parabolic approximation”, Acustica united with Acta Acustica , Vol 87(1), pp 659-669, 2001 [6] M. Karweit...approaches", Acta Acustica united with Acustica , 89 (6), 980-991, (2003). [40] Ph. Voisin, Ph. Blanc-Benon, "The influence of meteorological

  17. Spatial Hearing in Echoic Environments

    DTIC Science & Technology

    2008-02-29

    target from masker and thereby support selective attention. (Published in 2005 in Acta Acustica united with Acustica [J3]) A paper was published...localization. (Published in 2008 in Acta Acustica united with Acustica [J10]) Interest in the perceptual consequences of reverberation on perception...E Larson and Satyavarta (2005). “Top-down and bottom-up influences on spatial unmasking,” Acta Acustica united with Acustica . [J4] Naka, Y, A

  18. Creativity and Democratic Governance. Adult Learning: A Strategic Choice. Proceedings of the ICAE World Assembly (6th, Ocho Rios, Jamaica, August 9-12, 2001) = Creativite et Gouvernance Democratique. L'apprentissage des Adultes: Un Choix Strategique. Actes de la Assemblee Mondiale du CIEA (6th, Ocho Rios, Jamaique, 9 au 12 aout 2001) = Creatividad y Gobernabilidad Democratica. Educacion de Adultos: Una Eleccion Estrategica. Actas de la Asamblea Mundial del ICAE (6th, Ocho Rios, Jamaica, Agosto 9-12, 2001).

    ERIC Educational Resources Information Center

    Dobson, Stephan, Ed.

    This document contains information from and about a world assembly on creativity and democratic governance in adult learning that was held by the International Council for Adult Education (ICAE) and its partner organizations in the Caribbean. The proceedings begin with English, French, and Spanish translations of the address…

  19. 75 FR 6756 - Self-Regulatory Organizations; NYSE Arca, Inc.; Notice of Filing and Immediate Effectiveness of...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-02-10

    .... Technologies Inc. 178 AMAT Applied Materials 155 MCO Moody's Corp. Inc. 117 AMR AMR Corp 217 MET MetLife Inc... Occidental Petroleum Corp. 190 BCRX BioCryst 158 PARD Poniard Pharmaceuticals Pharmaceuticals Inc. Inc. 218... United Technologies Corp. 170 HBC HSBC Holdings PLC. 204 WFR MEMC Electronic Materials Inc. 197 HES...

  20. 75 FR 6740 - Self-Regulatory Organizations; NYSE Arca, Inc.; Notice of Filing and Immediate Effectiveness of...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-02-10

    .... 178 AMAT Applied Materials Inc. 155 MCO Moody's Corp. 117 AMR AMR Corp. 217 MET MetLife Inc. 166 ANF.... 190 BCRX BioCryst Pharmaceuticals Inc. 158 PARD Poniard Pharmaceuticals Inc. 218 BK Bank of New York... Holdings PLC. 204 WFR MEMC Electronic Materials Inc. 197 HES Hess Corp. 115 WFT Weatherford...

  1. Three-Dimensional Control of Self-Assembled Quantum Dot Configurations

    DTIC Science & Technology

    2010-06-17

    Lateral Quantum Dot Molecules Around Self-Assembled Nanoholes . Appl. Phys. Lett. 2003, 82, 2892–2894. 7. Alonso-Gonzalez, P.; Martin-Sanchez, J.; Gonzalez...Y.; Alen, B.; Fuster, D.; Gonzalez, L. Formation of Lateral Low Density In(Ga)As Quantum Dot Pairs in GaAs Nanoholes . Cryst. Growth Des. 2009, 9

  2. Silver catalysts in the partial oxidation of methanol to formaldehyde

    SciTech Connect

    Devochkin, A.N.; Pestryakov, A.N.; Kurina, L.N.; Sakharov, A.A.

    1992-07-20

    A comparative study of the catalytic activity of supported (Ag/pumice, LNKh-M) and bulk (Ag{sub cryst}, SD, KS) catalysts for methanol oxidation was carried out. The effect of technological parameters on the partial oxidation of methanol was studied. The optimum conditions for conducting the process on the catalysts studied were determined. 5 refs., 1 tab.

  3. Arsenic Sorption on TiO2 Nanoparticles: Size And Crystallinity Effects

    EPA Science Inventory

    Single solute As (III) and As (V) sorption on nano-sized amorphous and crystalline TiO2 was investigated to determine: size and crystallinity effects on arsenic sorption capacities, possible As (III) oxidation, and the nature of surface complexes. Amorphous and cryst...

  4. Lithium Hydroxide Dihydrate: A New Type of Icy Material at Elevated Pressure

    DTIC Science & Technology

    2011-01-01

    M. Jansen, J. Appl. Crystallogr. 32, 864 (1999). 17A. L. Speck, PLATON , a multipurpose crystallographic tool Utrecht University, Utrecht, The...Netherlands, 2001. See http://www.cryst.chem. uu.nl/ platon /. 18G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996). 19G. Kresse and J. Hafner, J

  5. Properties of thermoplastic starch and TPS/polycaprolactone blend reinforced with sisal whiskers using extrusion processing

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Sisal whiskers (SW) were prepared by acid hydrolysis for subsequent evaluation as reinforcing material for biodegradable matrices of thermoplastic starch (TPS) and TPS/polycaprolactone (TPS/PCL) blends. The acid hydrolyzed SW had dimensions of 5±2 nm in diameter and 210±60 nm in length and 78% cryst...

  6. Nitrogen-Activated Phase Separation in InGaAsN/GaAs Heterostructures Grown by MBE

    DTIC Science & Technology

    2001-06-01

    Gorbenko 6, W. Passenberg2 , H. Kuenzel 2 , N. Grote 2, V. M. Ustinov1 , H. Kirmse 3 , W. Neuman 3 , P. Werner 4, N. D. Zakharov 4, D. Bimberg 5 and Zh. I...Phys’. 84, 6409 (1998). [9] S. Sato and S. Satoh, J. Cryst. Growth 192, 381 (1998). [10] B. .Soshnikov, A. M. Gorbenko , A. P . Golubok and N. N

  7. Interactions and Binding Energies of Dimethyl Methylphosphonate and Dimethyl Chlorophosphate with Amorphous Silica

    DTIC Science & Technology

    2012-07-10

    Phys. 2007, 127, 184708. (17) Palmero, A.; Aldao, C. M. Readsorption and Diffusion-Limited TPD of Water from Zeolite Linde 4A. Thermochim. Acta 1998...319, 177−184. (18) Palmero, A.; Loffler, D. G. Kinetics of Water Desorption from Pelletized 4A and 5A Zeolites . Thermochim. Acta 1990, 159, 171−176

  8. Wave Propagation in Granular Media Including Marine Sediments

    DTIC Science & Technology

    2002-09-30

    the latter were present at all). Our preliminary findings have been reported in papers published in Acta Acustica , the Journal of Computational...underwater acoustics experiments”, Acta Acustica , in press. 19. M. J. Buckingham, E. M. Giddens, J. B. Pompa, F. Simonet and T. R. Hahn, “A light

  9. Auditory and Cross-Modal Spatial Attention

    DTIC Science & Technology

    2007-01-01

    interaural level and interaural envelope timing (weak cues for left-right direction). This work, published in Acustica united with Acta Acustica in... Acta Acust united Acustica 2005; 91:967-9. Durlach NI, Mason CR, Gallun FJ, Shinn-Cunningham BG, Colburn HS, and Kidd G Jr. Informational masking for

  10. Emergence of the Green’s Functions from Noise and Passive Acoustic Remote Sensing of Ocean Dynamics

    DTIC Science & Technology

    2010-09-30

    environments, Acta Acustica united with Acustica , 95, no. 6, p. 963–974 (2009b) [published, refereed] O. A. Godin, Emergence of deterministic Green’s...Godin, Emergence of acoustic Green’s functions from time averages of ambient noise, Acta Acustica united with Acustica (2010) [in press, refereed

  11. Real Time Urban Acoustics Using Commerical Technologies

    DTIC Science & Technology

    2011-08-01

    situations with a non-refracting atmosphere: Model based on analytical solutions for diffraction and reflection. Acustica — Acta Acustica 1997;83:436...by hard sound barriers and seamounts.’ [20] E. Salomons, 1997 ACTA ACUSTICA , 83, 436-454, ’Sound propagation in complex outdoor situations with a

  12. Leading the Charge: Governors, Higher Education and Accountability

    ERIC Educational Resources Information Center

    American Council of Trustees and Alumni, 2014

    2014-01-01

    With this new tool, ACTA [American Council of Trustees and Alumni] is working to expand its outreach to governors nationwide on behalf of higher education reform, focusing on key issues of quality, cost, and accountability. ACTA has worked with governors and education leaders from across the country, and that experience has proven that innovative…

  13. USSR Report, Life Sciences Biomedical and Behavioral Sciences.

    DTIC Science & Technology

    2007-11-02

    Pharmacological College, Niigata, Japan [Abstract] Following research that described Rickettsia rickettsii and R. prowazekii, using an electron...of Mice Fibroblasts Infected With Rickettsia Tsutsugamushi (T. Tsuruhara, et al.; ACTA VIROLOGICA, No 6, Nov 82) 13 Some Clinical...Russian, 13 Western. [230-12131] SURFACE MORPHOLOGY OF MICE FIBROBIASTS INFECTED WITH RICKETTSIA TSUTSUGAMUSHI Bratislava’ACTA VIROLOGICA in Russian

  14. The Vanishing Shakespeare: A Report by the American Council of Trustees and Alumni

    ERIC Educational Resources Information Center

    Neal, Anne D.; Mitchell, Charles

    2007-01-01

    As this report goes to press, the nation's capital is in the midst of a six-moth, city-wide celebration of William Shakespeare. With this celebration as a backdrop, the American Council of Trustees and Alumni (ACTA) researched how Shakespeare fits into English curricula at 70 of the nation's leading colleges and universities. ACTA surveyed English…

  15. The Effect of an Experimental Missile Wound to the Brain on Brain Electrolytes, Regional Cerebral Blood Flow and Blood Brain Barrier Permeability.

    DTIC Science & Technology

    1987-02-10

    13:59-64, 1980 @@ - -.q e SO86 17. Anden N-E, Dahlstrom A, Fuxe K, et al: Functional role of the nigro-striatal dopamine neurons. Acta Pharmac Tox 24...Acta Physiol Scand Suppl 367:69-93, 1971 19. Anden N-E: Effect of amphetamine and some other drugs on central catecholamine mechanisms, in Costa E

  16. The crucial role of Activin A on the formation of primordial germ cell-like cells from skin-derived stem cells in vitro.

    PubMed

    Sun, Rui; Sun, Yuan-Chao; Ge, Wei; Tan, Hui; Cheng, Shun-Feng; Yin, Shen; Sun, Xiao-Feng; Li, Lan; Dyce, Paul; Li, Julang; Yang, Xiao; Shi, Qing-Hua; Shen, Wei

    2015-01-01

    Primordial germ cells (PGCs) are founder cells of the germ cell lineage, and can be differentiated from stem cells in an induced system in vitro. However, the induction conditions need to be optimized in order to improve the differentiation efficiency. Activin A (ActA) is a member of the TGF-β super family and plays an important role in oogenesis and folliculogenesis. In the present study, we found that ActA promoted PGC-like cells (PGCLCs) formation from mouse skin-derived stem cells (SDSCs) in both embryoid body-like structure (EBLS) differentiation and the co-culture stage in a dose dependent manner. ActA treatment (100 ng/ml) during EBLS differentiation stage and further co-cultured for 6 days without ActA significantly increased PGCLCs from 53.2% to 82.8%, and as well as EBLS differentiation without ActA followed by co-cultured with 100 ng/ml ActA for 4 to 12 days with the percentage of PGCLCs increasing markedly in vitro. Moreover, mice treated with ActA at 100 ng/kg body weight from embryonic day (E) 5.5-12.5 led to more PGCs formation. However, the stimulating effects of ActA were interrupted by Smad3 RNAi, and in an in vitro cultured Smad3(-/-) mouse skin cells scenario. SMAD3 is thus likely a key effecter molecule in the ActA signaling pathway. In addition, we found that the expression of some epiblast cell markers, Fgf5, Dnmt3a, Dnmt3b and Wnt3, was increased in EBLSs cultured for 4 days or PGCLCs co-cultured for 12 days with ActA treatment. Interestingly, at 16 days of differentiation, the percentage of PGCLCs was decreased in the presence of ActA, but the expression of meiosis-relative genes, such as Stra8, Dmc1, Sycp3 and Sycp1, was increased. In conclusion, our data here demonstrated that ActA can promote PGCLC formation from SDSCs in vitro, at early stages of differentiation, and affect meiotic initiation of PGCLCs in later stages.

  17. Crystallographic data processing for free-electron laser sources

    SciTech Connect

    White, Thomas A. Barty, Anton; Stellato, Francesco; Holton, James M.; Kirian, Richard A.; Zatsepin, Nadia A.; Chapman, Henry N.

    2013-07-01

    A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show that the integration of partial reflections could be made to converge more quickly if the bandwidth of the X-rays were to be increased by a small amount or if a slight convergence angle were introduced into the incident beam.

  18. Erratum: Neutron and X-ray diffraction study of ferrite nanocrystals obtained by microwave-assisted growth. A structural comparison with the thermal synthetic route. Corrigendum.

    PubMed

    Solano, Eduardo; Frontera, Carlos; Puente Orench, Inés; Puig, Teresa; Obradors, Xavier; Ricart, Susagna; Ros, Josep

    2014-08-01

    In the paper by Solano et al. ▶ [J. Appl. Cryst. (2014), 47, 414-420], Inés Puente Orench is missing from the list of authors. The complete list of authors should be Eduardo Solano, Carlos Frontera, Inés Puente Orench, Teresa Puig, Xavier Obradors, Susagna Ricart and Josep Ros.[This corrects the article DOI: 10.1107/S1600576713032895.].

  19. Preparation and Characterization of SnS2.

    DTIC Science & Technology

    1988-03-15

    the crystal in the beam. Resistivity from 77 K to 330 K and d.c. Hall effect were measured in the basal plane of single crystals using the van der Pauw technique...Cryst. Growrth, 5-. 273 (1982). 9. B. Palosz, Phys. qtat. sol.(a), 30, ii ri93). 10. L. J. van der Pauw , Phillips. Res. Rep., 13, 1 (195S). 11. J. C

  20. Properties of the State of the Art of Bulk III-V Nitride Substrates and Homoepitaxial Layers

    DTIC Science & Technology

    2010-01-01

    Schwalter L J, Susterman Y, Wang R, Bhat I, Arunmozhi G and Slack G A 2000 Appl. Phys. Lett. 76 985 [25] Schwalter L J, Rojo J C, Slack G A, Susterman Y...Wang R, Bhat I and Arunmozhi G 2000 J. Cryst. Growth 211 78 [26] Rojo J C, Slack G A, Morgan K, Raghothamachar B, Dudley M and Schwalter L J 2000 J

  1. Genetics Home Reference: familial thoracic aortic aneurysm and dissection

    MedlinePlus

    ... the arteries to maintain their shape instead of stretching out as blood is pumped through them. ACTA2 ... the sarcomeres' ability to prevent the arteries from stretching. The aorta, where the force of blood pumped ...

  2. Genetics Home Reference: myosin storage myopathy

    MedlinePlus

    ... proteins accumulate in type I skeletal muscle fibers, forming the protein clumps characteristic of the disorder. It ... Epub 2007 Mar 2. Citation on PubMed Tajsharghi H, Oldfors A. Myosinopathies: pathology and mechanisms. Acta Neuropathol. ...

  3. Genetics Home Reference: Bowen-Conradi syndrome

    MedlinePlus

    ... protein that is involved in the production of cellular structures called ribosomes , which process the cell's genetic instructions ... 8. Citation on PubMed Sondalle SB, Baserga SJ. Human diseases of the SSU processome. Biochim Biophys Acta. ...

  4. Bedside calculation of hemodynamic parameters with a hand held programmable calculator. Part II: Programs for hemodynamic and oxygen transport parameters computation.

    PubMed

    Laurent, M

    1980-01-01

    Two programs calculating oxygen transport parameters and hemodynamic values respectively are described. They may be used indifferently with HP 67 or HP 97 Hewlett Packard calculators. (Acta anaesth. belg., 1980, 31, 53-59).

  5. Genetics Home Reference: hyperphosphatemic familial tumoral calcinosis

    MedlinePlus

    ... regulation of phosphate levels within the body (phosphate homeostasis). Among its many functions, phosphate plays a critical ... of O-glycosylation in the maintenance of phosphate homeostasis. Biochim Biophys Acta. 2009 Sep;1792(9):847- ...

  6. Genetics Home Reference: Miller-Dieker syndrome

    MedlinePlus

    ... Pizzardi G, Del Balzo F, Iannetti P. Neuronal migration disorders: clinical, neuroradiologic and genetics aspects. Acta Paediatr. ... A. 14-3-3epsilon is important for neuronal migration by binding to NUDEL: a molecular explanation for ...

  7. USING BIOMONITORING DATA TO INFORM EXPOSURE ASSESSMENT IN CHILDREN

    EPA Science Inventory

    Discussing the challenges associated with estimating and interpreting toxicant exposures and health risks from biomonitoring data. Extended abstract will also be translated in Spanish and published in Acta Toxicologica Argentina.

  8. VISIÓN GENERAL DE LA EVALUACIÓN DEL RIESGO EN SALUD INFANTIL EMPLEANDO UN ENFOQUE POR ETAPAS DE DESARROLLO (American translation is: Overview of a Life Stage Approach to Children's Health Risk Assessment)

    EPA Science Inventory

    Discussing the challenges associated with estimating and interpreting toxicant exposures and health risks from biomonitoring data. This extended abstract was translated in Spanish and published in Acta Toxicologica Argentina.

  9. Uso de los Datos de Biomonitoreo para Informar sobre la Evaluacion Infantil (American translation is: USING BIOMONITORING DATA TO INFORM EXPOSURE ASSESSMENT IN CHILDREN)

    EPA Science Inventory

    Discussing the challenges associated with estimating and interpreting toxicant exposures and health risks from biomonitoring data. This extended abstract was translated in Spanish and published in Acta Toxicologica Argentina.

  10. Genetics Home Reference: aspartylglucosaminuria

    MedlinePlus

    ... This Page Aronson NN Jr. Aspartylglycosaminuria: biochemistry and molecular biology. Biochim Biophys Acta. 1999 Oct 8;1455(2-3):139-54. Review. Citation on PubMed Arvio MA, ... L. Molecular pathogenesis of a disease: structural consequences of aspartylglucosaminuria ...

  11. 76 FR 6683 - Information Related to Risks and Benefits of Powdered Gloves; Request for Comments

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-02-07

    ..., 2003. 2. Malinger, G., S. Ginath, L. Zeidel, et al., ``Starch Peritonitis Outbreak After Introduction of a New Brand of Starch Powdered Latex Gloves,'' Acta Obstetricia et Gynecologica Scandinavica,...

  12. Biocompatibility of core@shell particles: cytotoxicity and genotoxicity in human osteosarcoma cells of colloidal silica spheres coated with crystalline or amorphous zirconia.

    PubMed

    Di Virgilio, A L; Arnal, P M; Maisuls, I

    2014-08-01

    The cytotoxicity and genotoxicity of novel colloidal silica spheres coated with crystalline or amorphous zirconia (SiO2@ZrO2(cryst) or SiO2@ZrO2(am)) have been studied in a human osteosarcoma cell line (MG-63), after 24 h exposure. SiO2@ZrO2(cryst) and SiO2@ZrO2(am) had mean diameters of 782±19 and 891±34 nm, respectively. SiO2@ZrO2(cryst) exposure reduced cell viability, with an increase in reactive oxygen species (ROS) and a decrease of the GSH/GSSG ratio. The comet and micronucleus (MN) assays detected DNA damage at 5 and 25 μg/mL, respectively. SiO2@ZrO2(am) induced genotoxic action only at 10 and 50 μg/mL (comet and MN assays), along with a decrease of the GSH/GSSG ratio at 50 μg/mL. Both particles were found inside the cells, forming vesicles; however, none of them entered the nucleus. Our findings show that crystallization of the shell of the amorphous ZrO2 increases both cytotoxicity and genotoxicity.

  13. 2-D and 3-D Digital Analysis of Breast Calcifications: A Technique to Improve Mammographic Specificity

    DTIC Science & Technology

    2001-06-01

    the Institute of Laboratory Resources, national Research Council (NIH Publication No. 86-23, Revised 1985). X For the protection of human subjects...193-200, 1983. 23 Sigfusson BF, Andersson I, Aspegren K, et al. Clustered breast calcifications. Acta Radiologica 24: 273-281, 1983. September 19...the breast. Clin Radiol 34:193-200, 1983. 23. Sigfusson BF, Andersson I, Aspegren K, et al. Clustered breast calcifications. Acta Radiologica 24: 273

  14. Cellular and Tissue Injury During Nonfreezing Cold Injury and Frostbite

    DTIC Science & Technology

    1993-09-30

    membranes and is believed to interact primarily with the bulk solvent properties of water on a colligative basis. PVPs, due to their high molecular weights...phase transitions on the selective permeability properties of liposomes. Biochim. Biophys. Acta 406, 423-433 (1975). I 8. Bowers, Jr., W.D., Hubbard...The effects of chain length and lipid phase tiansitions on the selective permeability properties of 3 liposomes. Biochim. Biophys. Acta 406: 187-196. I

  15. A Method for the Analysis of Tabun in Multisol Using Gas Chromatographic Flame Photometric Detection

    DTIC Science & Technology

    2006-05-01

    ethoxy-phosphoryl cyanide (Tabun), Acta Chim.Scand. 1953; 7: 306-314. 12. Holmstedt B. Synthesis and pharmacology of dimethylamido-ethoxy-phosphoryl... cyanide (Tabun). Acta Chim. Scand. 1951, Suppl. No. 90, Stockholm, half-lives taken from figure 2, p 35. 13. Desire B, Saint-Andre, S...Anticonvulsant treatment of nerve agent seizures: anticholinergics vs diazepam in soman- intoxicated guinea pigs. Epilepsy Research 2000; 38: 1-14. 19

  16. Triazolam - Performance Side Effects: Vestibular, Musculoskeletal, and Complex Performance Tests.

    DTIC Science & Technology

    1987-03-04

    nitrazepam 5 mg with triazolam 0.5 mg in young psychiatric insomniac inpatients. Acta Psychiatrica Scandinavica, 62:519-524. 9. Borbely A. A., Loepfe...Kullingsjo H. 1982. Comparison of nitrazepam with triazolam in insomniac out-patients. Acta Psychiatrica Scandinavica, 65:86-92. 17. Damos D. L. 1985. The...1981. Triazolam compared with nitrazepam and with oxazepam in insomnia: Two double-blind crossover studies analyzed sequentially. British Journal of

  17. Activin A accelerates the progression of fetal oocytes throughout meiosis and early oogenesis in the mouse.

    PubMed

    Liang, Gui-Jin; Zhang, Xi-Feng; Wang, Jun-Jie; Sun, Yuan-Chao; Sun, Xiao-Feng; Cheng, Shun-Feng; Li, Lan; De Felici, Massimo; Shen, Wei

    2015-10-15

    Activins can exert several roles in ovary development. However, little is known about their involvement in early mammalian oogenesis. In this study, we reported that activin receptors (including ActRIA, ActRIB, ActRIIA, and ActRIIB) are expressed throughout the development of the mouse ovaries from 12.5 days postcoitum (dpc) to 21 days postparturition (dpp). Moreover, we found that in vitro, the addition of activin A (ActA) to the culture medium of 12.5 dpc ovarian tissues accelerated the progression of oocytes throughout meiotic prophase I stages. This result was reproduced in vivo following administration of ActA to pregnant mice. The in vitro effect of ActA was associated with increased expression of premeiotic and meiotic genes (including Dazl, Spo11, Stra8, Scp3, and Rec8) in the ovarian tissues. Mechanistically, ActA-dependent SMAD3 signaling modulated the expression of members of the retinoic acid (RA) system, including the RA degradation CYP26B1 enzyme and the RA receptors. Finally, ActA promoted the survival and growth of fetal and early postnatal oocytes and primordial follicle assembly both in vitro and in vivo. In conclusion, the present study identifies new roles of ActA in early oogenesis and suggested that ActA and RA might cooperate in promoting meiosis in female germ cells.

  18. Termochemical Models For Slags and Silicate Melts, Review and Perspectives

    NASA Astrophysics Data System (ADS)

    Ottonello, G.

    R.O. (1983) Contrib. Mineral. Petrol., 84, 107-145. [3] Papale P. (1997) Contrib. Mineral. Petrol., 126, 237-251. [4] Papale P. (1999) Amer. Mineral., 84, 477-492. [5] Nuccio P.M. and Paonita A. (2999) Earth Planet. Sci. Letters., 183, 499-512. [6] Berman R.G. and Brown T.H. (1984) Geochim. Cosmochim. Acta, 48, 661-678. [7] Lin P.L. and Pelton A.D. (1979) Metall. Trans. B., 10B, 667-675. [8] Pelton A.D. and Blander M. (1986) Metall. Trans. B., 17B, 805-15. [9] Kapoor M.L., Mehrotre G.M. and Frohberg M.G. (1975) Proc. Aust. Inst. Mining Metall., 254, 11. [10] Kapoor M.L., Frohberg G.M. (1971) Proc. Symp. "Chemical Metallurgy of Iron and Steel" Sheffield. [11] Taylor J.R. and Dinsdale A.T. (1990] CALPHAD, 14, 71-88. [12] Sastri P. and Lahiri A.K. (1986) Metall. Trans. B., 17B, 105-110. [13] Bjorkman B. (1985) CALPHAD, 9, 271-282. [14] Hastie J.W., Horton W.S., Plante E.R. and Bonnell D.W. (1982) High Temp. High Press., 14, 669-679. [15] Goel R.P., Kellogg H.H. and Larrain J.M. (1980) Metall. Trans. B., 11B, 107-117. [16] Hillert M., Sundman B. and Wang X. (1990) Metall. Trans. B., 21B, 303-12. [17] Hoch M. and Arpshofen I. (1984) Zeits. fur Metallkde., 75, 23-29. [18] Masson C.R. (1965) Proc. Roy. Soc. London, A287, 201-221. [19] Masson C.R. (1968) J. Amer. Ceram. Soc., 51, 134-143. [20] Masson C.R. (1972) Jour. Iron Steel Inst., 210, 89-96. [21] Toop G.W. and Samis C.S. (1962) Can. Met. Quart., 1, 129-52. [22] Toop G.W. and Samis C.S. (1962) Trans. AIME, 224, 878-87. [23] Ottonello G., Moretti R., Marini L. and Vetuschi Zuccolini M. (2000) Chem. Geol., 174, 157-179. [24] Ottonello G. (2001) J. Non-Cryst. Solids, 282, 72-85. [25] Moretti R. and Ottonello G. (2002) , Metall. Trans. (submitted).

  19. Smooth muscle hyperplasia due to loss of smooth muscle α-actin is driven by activation of focal adhesion kinase, altered p53 localization and increased levels of platelet-derived growth factor receptor-β

    PubMed Central

    Papke, Christina L.; Cao, Jiumei; Kwartler, Callie S.; Villamizar, Carlos; Byanova, Katerina L.; Lim, Soon-Mi; Sreenivasappa, Harini; Fischer, Grant; Pham, John; Rees, Meredith; Wang, Miranda; Chaponnier, Christine; Gabbiani, Giulio; Khakoo, Aarif Y.; Chandra, Joya; Trache, Andreea; Zimmer, Warren; Milewicz, Dianna M.

    2013-01-01

    Mutations in ACTA2, encoding the smooth muscle cell (SMC)-specific isoform of α-actin (α-SMA), cause thoracic aortic aneurysms and dissections and occlusive vascular diseases, including early onset coronary artery disease and stroke. We have shown that occlusive arterial lesions in patients with heterozygous ACTA2 missense mutations show increased numbers of medial or neointimal SMCs. The contribution of SMC hyperplasia to these vascular diseases and the pathways responsible for linking disruption of α-SMA filaments to hyperplasia are unknown. Here, we show that the loss of Acta2 in mice recapitulates the SMC hyperplasia observed in ACTA2 mutant SMCs and determine the cellular pathways responsible for SMC hyperplasia. Acta2−/− mice showed increased neointimal formation following vascular injury in vivo, and SMCs explanted from these mice demonstrated increased proliferation and migration. Loss of α-SMA induced hyperplasia through focal adhesion (FA) rearrangement, FA kinase activation, re-localization of p53 from the nucleus to the cytoplasm and increased expression and ligand-independent activation of platelet-derived growth factor receptor beta (Pdgfr-β). Disruption of α-SMA in wild-type SMCs also induced similar cellular changes. Imatinib mesylate inhibited Pdgfr-β activation and Acta2−/− SMC proliferation in vitro and neointimal formation with vascular injury in vivo. Loss of α-SMA leads to SMC hyperplasia in vivo and in vitro through a mechanism involving FAK, p53 and Pdgfr-β, supporting the hypothesis that SMC hyperplasia contributes to occlusive lesions in patients with ACTA2 missense mutations. PMID:23591991

  20. Smooth muscle hyperplasia due to loss of smooth muscle α-actin is driven by activation of focal adhesion kinase, altered p53 localization and increased levels of platelet-derived growth factor receptor-β.

    PubMed

    Papke, Christina L; Cao, Jiumei; Kwartler, Callie S; Villamizar, Carlos; Byanova, Katerina L; Lim, Soon-Mi; Sreenivasappa, Harini; Fischer, Grant; Pham, John; Rees, Meredith; Wang, Miranda; Chaponnier, Christine; Gabbiani, Giulio; Khakoo, Aarif Y; Chandra, Joya; Trache, Andreea; Zimmer, Warren; Milewicz, Dianna M

    2013-08-01

    Mutations in ACTA2, encoding the smooth muscle cell (SMC)-specific isoform of α-actin (α-SMA), cause thoracic aortic aneurysms and dissections and occlusive vascular diseases, including early onset coronary artery disease and stroke. We have shown that occlusive arterial lesions in patients with heterozygous ACTA2 missense mutations show increased numbers of medial or neointimal SMCs. The contribution of SMC hyperplasia to these vascular diseases and the pathways responsible for linking disruption of α-SMA filaments to hyperplasia are unknown. Here, we show that the loss of Acta2 in mice recapitulates the SMC hyperplasia observed in ACTA2 mutant SMCs and determine the cellular pathways responsible for SMC hyperplasia. Acta2(-/-) mice showed increased neointimal formation following vascular injury in vivo, and SMCs explanted from these mice demonstrated increased proliferation and migration. Loss of α-SMA induced hyperplasia through focal adhesion (FA) rearrangement, FA kinase activation, re-localization of p53 from the nucleus to the cytoplasm and increased expression and ligand-independent activation of platelet-derived growth factor receptor beta (Pdgfr-β). Disruption of α-SMA in wild-type SMCs also induced similar cellular changes. Imatinib mesylate inhibited Pdgfr-β activation and Acta2(-/-) SMC proliferation in vitro and neointimal formation with vascular injury in vivo. Loss of α-SMA leads to SMC hyperplasia in vivo and in vitro through a mechanism involving FAK, p53 and Pdgfr-β, supporting the hypothesis that SMC hyperplasia contributes to occlusive lesions in patients with ACTA2 missense mutations.

  1. Chemical Vapor Deposited Diamond

    DTIC Science & Technology

    1991-09-27

    surface roughness. 0.9 0.8 p0.7 0.6 0.5 C0.4 0.3 0.2- 0.1- 0-. 0 50 100 150 200 250 300 350 frequency (cm-1) Figure 10. Transmission spectrum of CVD...significantly less than one micrometer. The resultant films show root-mean- squared surface roughnesses -0.02 pm as long as the film thickness is not much... Derjaguin , B.V., Vapor Growth of Diamond on Diamond and Other Surfaces , J. Cryst. Growth 52:219-226 (1981); Spitsyn, B.V., The State of the Art in

  2. Tunable Optical Sources and Synthetic Nonlinear Media: Growth and Characterization of Nonlinear Optical Materials

    DTIC Science & Technology

    1992-02-13

    Self-diffusion studies of Se in CdSe and chemical interdiffusion studies of Se in CdTe, on the other hand, revealed diffusivities on the order of 107...pp. 922-933 (1990). - 23 - 10. R. S. Fiegelson and R. S. Route, "Improved yield of Bridgman grown AgGaSe 2 crystals using shaped crucibles," J. Cryst...and F. G. Storz, "Linear and nonlinear optical properties of ZnGeP2 and CdSe ," Appl. Phys. Lett. 18, pp. 301-303 (1971). 50. K. L. Vodopyanov, L. A

  3. Hierarchical Structure in Advanced Polymers. Phase Behaviour, Orientation, Properties

    DTIC Science & Technology

    1994-01-01

    AJ, Percec V, Mol. C iq. Cryst. 196, 1 (1991) 2. Donald AM, Viney C, Windle AH, Polymer 24, 155 (1983) 3. Shaffer T, Percec V, Makromol. Chem. Rapid...4. Olley RH, Bassett DC, Polym. Commun. 23, 1707 (1982) 5. Donald AM, Viney C, Windle AH, Polymer 24, 155 (1983) 6. Liu X, Shen D, Shi L, Xii M, Zhou...the polymer surface etched in a permanganic etchant(1 1). The Pt-Pd replicas were studied in the Philips EM 301 microscope. RESULTS In situ

  4. TIMBAL v2: update of a database holding small molecules modulating protein-protein interactions.

    PubMed

    Higueruelo, Alicia P; Jubb, Harry; Blundell, Tom L

    2013-01-01

    TIMBAL is a database holding molecules of molecular weight <1200 Daltons that modulate protein-protein interactions. Since its first release, the database has been extended to cover 50 known protein-protein interactions drug targets, including protein complexes that can be stabilized by small molecules with therapeutic effect. The resource contains 14 890 data points for 6896 distinct small molecules. UniProt codes and Protein Data Bank entries are also included. Database URL: http://www-cryst.bioc.cam.ac.uk/timbal

  5. Computational Studies of Energetic Nitramines

    DTIC Science & Technology

    1991-09-11

    P. Sjoberg, J. S. Murray, T. Brinck , and P. Politzer, Can. J. Chem., 68, 1440 (1990). 34. J. S. Murray, P. Lane, T. Brinck , P. Politzer and P...S. Murray, Trans Amer. Cryst. Assoc. 26, in press. 44. J. S. Murray, T. Brinck , M. E. Grice and P. Politzer, J. Mol. Struct. (Theochem), in press...28 45. J. S. Murray, T. Brinck and P. Politzer, J. Mol. Struct. (Theochem), in press. 46. J. M. Seminario, J. S. Murray and P. Politzer, in The

  6. Advanced Organic Solid States Materials. Volume 173. Materials Research Society Symposium Proceedings

    DTIC Science & Technology

    1990-08-08

    3371 (1986). 7. J.P. Ulmet, A. khmou, P. Auban and L . Bachere, Sol . State Commun. 5U, 753 (1986). 8. T. Osada, N. Miura and G. Saito, Physica 143R, 403...B. Movaghar and L . Schweitzer, J. Phys. C, It 125 (1978) 10. A. Kurobe and H. Kamimura, J. Non-Cryst. Sol ., 59 41-44 (1983). 11 . T. Datta, Applied...DOCUMoiTATION PAGE m S 1sos86 oEletral Optial, andagetic operties of Organi I. ATI0e,,Ualw L REPORT 230E AU3ATE I 8-August 1990 IFinal 26 Nov 89 - 25 Nov 90 4. Mi

  7. Molecular weight-gyration radius relation of globular proteins: a comparison of light scattering, small-angle X-ray scattering and structure-based data.

    PubMed

    Smilgies, Detlef-M; Folta-Stogniew, Ewa

    2015-10-01

    The molecular weight-gyration radius relation for a number of globular proteins based on experimental light scattering data is compared with small-angle X-ray scattering data recently published by Mylonas & Svergun [J. Appl. Cryst. (2007 ▸), 40, s245-s249]. In addition, other recent experimental data and theoretical calculations are reviewed. It is found that the MW-Rg relation for the globular proteins is well represented by a power law with an exponent of 0.37 (2).

  8. Atomic Layer Epitaxy Group IV Materials: Surface Processes, Thin Films, Devices and their Characterization

    DTIC Science & Technology

    1992-06-01

    Patent 4,058,430 (1977). 2. M . Ahonen, M . Pessa and T. Suntola, Thin Solid Films, 65, 301 (1980). 3. M . Pessa, R. Makela, and T. Suntola, Appl. Phys...1615 (1986). 6. T. Yao, Jpn. J. Appl. Phys., 25, L544 (1986). 7. T. Yao and T. Takeda, J. Cryst. Growth, 81, 43 (1987). 8. M . Pessa, P. Huttunen and M.A...Herman, J. Appl. Phys., 54, 6047 (1983). 9. C.H.L. Goodman and M.V. Pessa, J. Appl. Phys., 60, R65 (1986). 10. M.A. Herman, M . Valli and M . Pessa, J

  9. Researches on Alloys Rapidly Quenched from the Melt

    DTIC Science & Technology

    1981-07-28

    Lr~ol .6601SECURITY CLASSIFICATION OF THIS pAGII fVO O## Je-. 81 8 07 012 FINAL REPORT Researches on Alloys Rapidly Quenched from the Melt (Office of...Glasse!,;", in Comptes Rendu 2le Collogue de Metallurgie, ’Alliages et Materiaux Amorphes’. (CEN, Saclay, France, 1979) p.137 . 14. Y,. Hoselitz...and StabilityCA in the Zr-Ni System" J. Non-Cryst. Solids , 43 (1981) 403. 19. M.G Scottt, "Thermal Stability and Crystallization of Metallic Glasses

  10. iotbx.cif: a comprehensive CIF toolbox.

    PubMed

    Gildea, Richard J; Bourhis, Luc J; Dolomanov, Oleg V; Grosse-Kunstleve, Ralf W; Puschmann, Horst; Adams, Paul D; Howard, Judith A K

    2011-12-01

    iotbx.cif is a new software module for the development of applications that make use of the CIF format. Comprehensive tools are provided for input, output and validation of CIFs, as well as for interconversion with high-level cctbx [Grosse-Kunstleve, Sauter, Moriarty & Adams (2002). J. Appl. Cryst.35, 126-136] crystallographic objects. The interface to the library is written in Python, whilst parsing is carried out using a compiled parser, combining the performance of a compiled language (C++) with the benefits of using an interpreted language.

  11. Modeling Viscoelastic Properties of Triblock Copolymers: A DPD Simulation Study

    DTIC Science & Technology

    2009-08-01

    et al .17,18 studied the micellar organization and rheology of the triblock gels and found that equilibrium...Rousseau, B. Polymer 2007, 48, 3584–3592. 51 Masubuchi, Y.; Ianniruberto, G.; Greco, F.; Marrucci, G. J Non-Cryst Solids 2006, 352, 5001–5007. ARTICLE MODELING VISCOELASTIC PROPERTIES, SLIOZBERG ET AL . 25 ...SLIOZBERG ET AL . 15 as: r(x) ¼ Ax (G0(x)sin(xt)þ G00(x)cos(xt)), where Ax is the amplitude. The storage modulus, G0(x), characterizes the

  12. A survey of chemical information systems

    NASA Technical Reports Server (NTRS)

    Dominick, Wayne D. (Editor); Shaikh, Aneesa Bashir

    1985-01-01

    A survey of the features, functions, and characteristics of a fairly wide variety of chemical information storage and retrieval systems currently in operation is given. The types of systems (together with an identification of the specific systems) addressed within this survey are as follows: patents and bibliographies (Derwent's Patent System; IFI Comprehensive Database; PULSAR); pharmacology and toxicology (Chemfile; PAGODE; CBF; HEEDA; NAPRALERT; MAACS); the chemical information system (CAS Chemical Registry System; SANSS; MSSS; CSEARCH; GINA; NMRLIT; CRYST; XTAL; PDSM; CAISF; RTECS Search System; AQUATOX; WDROP; OHMTADS; MLAB; Chemlab); spectra (OCETH; ASTM); crystals (CRYSRC); and physical properties (DETHERM). Summary characteristics and current trends in chemical information systems development are also examined.

  13. A geometrical model for the description of the AlN shell morphology in GaN-AlN core-shell nanowires

    NASA Astrophysics Data System (ADS)

    Hestroffer, Karine; Daudin, Bruno

    2013-12-01

    A geometrical model based on the one formulated by Foxon et al. [J. Cryst. Growth 311, 3423 (2009)] is developed to describe the morphology of AlN shells in GaN-AlN core-shell nanowires grown by plasma-assisted molecular beam epitaxy. The shell aspect ratio is studied as a function of the atomic beam flux incidence angles and of the ratio between Al and N species. The comparison between experimental data and the developed geometrical model suggests the diffusion of about 55% of Al atoms from the side walls to the top surface.

  14. Compact Cr:ZnS Channel Waveguide Laser Operating at 2333 nm

    DTIC Science & Technology

    2014-03-24

    Schepler, R. D. Peterson, P. A . Berry, and J. B . McKay, “Thermal effects in Cr2+:ZnSe thin disk lasers,” IEEE J. Sel. Top. Quantum Electron. 11(3...NAME OF RESPONSIBLE PERSON a . REPORT unclassified b . ABSTRACT unclassified c. THIS PAGE unclassified Standard Form 298 (Rev. 8-98...K. Chattopadhyay , O. O. Adetunji, D. E. Zelmon, and A . Burger, “Thermal diffusion of Cr2+ in bulk ZnSe,” J. Cryst. Growth 240(1-2), 176–184 (2002

  15. MBE Growth, Characterization and Electronic Device Processing of HgCdTe, HgZnTe, Related Heterojunctions and HgCdTe-CdTe Superlattices

    DTIC Science & Technology

    1987-12-31

    and 3. T. NI. Wotherspoon. J. Phys. D 12, LI 117 (1979). ( 100) orientation, whereas p-type Hg, - Cd.Te layers are T~ P. Faune . J1. Reno, S...parameters are well con- ’J. P. Faune and A. Million. ]. Cryst. Growth 54. 582 (198 1) trolled, the quality of Hg1 - Cd.Te grown in both the ’J. P... Faune and A. Million. AppI. Phys. Lett- 41, 264 (1982). ( Ill ) B and the ( 100) orientations is comparable, thus giv- J P. Faurie. S. Sivananthan. NI

  16. Pressure and Temperature Studies of Glass Properties Related to Vibrational Spectra.

    DTIC Science & Technology

    1974-12-01

    the attenuation recorder (Matec model 2470) and with output to the Z-axis of the scope. These strobes simultanbeously open two gates within the...K196 -0.0 - Sloan -12.0 KurkJIlan ij gj . 9(172) A - Lithium silicate 0 - Potassium silicate -11 * / N0a - Sodium slilcote -16.0 0.10 0.15 0.20 0.25...cryst. Solids 11, 368 (1973). [13] G.J. Copley, A.D. Redmond and B. Yates , Phys Chem. Glasses •i 14, 73 (1973

  17. Semiconductor Laser Diode Arrays by MOCVD (Metalorganic Chemical Vapor Deposition)

    DTIC Science & Technology

    1987-09-01

    Roberts. N. J1. Mason. and M. Robinson, J. Cryst. Growth 68, 422 (1984). ’M. R. Leys. C. van Opdorp. M. P. A. .’iegers, and H. J. Talen -van der Mheen...geometry effects is and superlattices has been dominated obtained by including one measured by the MOCVD growth technology . data point in the analysis...Dapkus, Gallium : Arsenide Technology , D.K. Ferry, Ed., tices i Howard W. Sams and Co., Indianapolis, hetero- 1985, p. 79. s is nec- G . 4. G. Costrini and

  18. Origin and characterization of alpha smooth muscle actin-positive cells during murine lung development.

    PubMed

    Moiseenko, Alena; Kheirollahi, Vahid; Chao, Cho-Ming; Ahmadvand, Negah; Quantius, Jennifer; Wilhelm, Jochen; Herold, Susanne; Ahlbrecht, Katrin; Morty, Rory E; Rizvanov, Albert A; Minoo, Parviz; El Agha, Elie; Bellusci, Saverio

    2017-04-03

    ACTA2 expression identifies pulmonary airway and vascular smooth muscle cells (SMCs) as well as alveolar myofibroblasts (MYF). Mesenchymal progenitors expressing fibroblast growth factor 10 (Fgf10), Wilms tumor 1 (Wt1), or glioma-associated oncogene 1 (Gli1) contribute to SMC formation from early stages of lung development. However, their respective contribution and specificity to the SMC and/or alveolar MYF lineages remain controversial. In addition, the contribution of mesenchymal cells undergoing active WNT signaling remains unknown. Using Fgf10(CreERT2) , Wt1(CreERT2) , Gli1(CreERT2) , and Axin2(CreERT2) inducible driver lines in combination with a tdTomato(flox) reporter line, the respective differentiation of each pool of labeled progenitor cells along the SMC and alveolar MYF lineages was quantified. The results revealed that while FGF10(+) and WT1(+) cells show a minor contribution to the SMC lineage, GLI1(+) and AXIN2(+) cells significantly contribute to both the SMC and alveolar MYF lineages, but with limited specificity. Lineage tracing using the Acta2-CreERT2 transgenic line showed that ACTA2(+) cells labeled at embryonic day (E)11.5 do not expand significantly to give rise to new SMCs at E18.5. However, ACTA2(+) cells labeled at E15.5 give rise to the majority (85%-97%) of the SMCs in the lung at E18.5 as well as alveolar MYF progenitors in the lung parenchyma. Fluorescence-activated cell sorting-based isolation of different subpopulations of ACTA2(+) lineage-traced cells followed by gene arrays, identified transcriptomic signatures for alveolar MYF progenitors versus airway and vascular SMCs at E18.5. Our results establish a new transcriptional landscape for further experiments addressing the function of signaling pathways in the formation of different subpopulations of ACTA2(+) cells. Stem Cells 2017.

  19. Modulating myosin restores muscle function in a mouse model of nemaline myopathy

    PubMed Central

    Lindqvist, Johan; Levy, Yotam; Pati‐Alam, Alisha; Hardeman, Edna C.; Gregorevic, Paul

    2016-01-01

    Objective Nemaline myopathy, one of the most common congenital myopathies, is associated with mutations in various genes including ACTA1. This disease is also characterized by various forms/degrees of muscle weakness, with most cases being severe and resulting in death in infancy. Recent findings have provided valuable insight into the underlying pathophysiological mechanisms. Mutations in ACTA1 directly disrupt binding interactions between actin and myosin, and consequently the intrinsic force‐generating capacity of muscle fibers. ACTA1 mutations are also associated with variations in myofiber size, the mechanisms of which have been unclear. In the present study, we sought to test the hypotheses that the compromised functional and morphological attributes of skeletal muscles bearing ACTA1 mutations (1) would be directly due to the inefficient actomyosin complex and (2) could be restored by manipulating myosin expression. Methods We used a knockin mouse model expressing the ACTA1 His40Tyr actin mutation found in human patients. We then performed in vivo intramuscular injections of recombinant adeno‐associated viral vectors harboring a myosin transgene known to facilitate muscle contraction. Results We observed that in the presence of the transgene, the intrinsic force‐generating capacity was restored and myofiber size was normal. Interpretation This demonstrates a direct link between disrupted attachment of myosin molecules to actin monomers and muscle fiber atrophy. These data also suggest that further therapeutic interventions should primarily target myosin dysfunction to alleviate the pathology of ACTA1‐related nemaline myopathy. Ann Neurol 2016;79:717–725 PMID:26891371

  20. Multiscale Modeling and Process Optimization for Engineered Microstructural Complexity

    DTIC Science & Technology

    2007-10-26

    2005. 25. R. T. Brewer , D. A. Boyd, M. Y. El-Naggar, S. W. Boland, Y.-B. Park, S. M. Haile, D. G. Goodwin, and H. A. Atwater, Growth of biaxially...Zhang and K. Bhattacharya. A computational model of ferroelectric domains. Part II: Grain boundaries and defect pinning. Acta Materialia 53: 199...electromechanical actuation Acta Materialia, 51, 5941-5960, 2003. 37. R.T. Brewer , H.A. Atwater, J.R. Groves and P.N. Arendt Reflection high-energy electron

  1. Integration of Statistical and Physical Models of Short Fatigue Crack Growth.

    DTIC Science & Technology

    1987-02-01

    M.R. James and B.N. Cox, *Fundamental Characterization of Surface Microplasticity ," Final Report on NSF Grant No. DMR-8310652, July 1986. 23. W.L...Dec. 1985. 24. W.L. Morris, B.N. Cox and M.R. James, " Microplastic Deformation of Al 2219- T85 I," to be published in Acta Metall. 25. B.N. Cox, W.L...Morris and M.R. James, "Two-Stage Microplastic Surface Defor- mation in Al 2219-T851," to be published in Acta Metall. 26. W.L. Morris, M.R. James and

  2. A Novel Approach to Regeneration of Bone: Using Focused Ultrasound for the Spatiotemporal Patterning of Angiogenic and Osteogenic Factors

    DTIC Science & Technology

    2012-04-01

    FM, Ruíz-Hernández, E, Boré, A, Arcos , D, Vallet-Regí, M and Vilaboa, N . Acta Biomater 6:12, 4522-31 (2010) 10 APPENDICES 1.) Abstract submitted...Martín-Saavedra FM, Ruíz-Hernández E, Boré A, Arcos D, Vallet-Regí M, and Vilaboa N . Acta Biomater 6, 2010, pp.4522-31. 5. Kruse DE, Mackanos MA...unstimulated controls. Data are means + standard deviation for n = 3. We have characterized the kinetics of activation and re-inducibility of 10T1/2

  3. Temperature Regulation during Upper Body Exercise: Able Bodied and Spinal Cord Injured

    DTIC Science & Technology

    1989-04-01

    REFERENCES 1. Asmussen. E. and M . Nielsen. The regulation of the body temperature during work performed with the arms and with the legs. Acta Physiol. Scand...14:373-382. 1947. 2. Astrand. I. Aerobic work capacity in men and women. Acta Physiol. Scand. 49: (Suppl. 169)64-73, 1960. 3. Attia, M . and P. Engel...9:225-228. 1984. 10. Downey. J.A.. H.P. Chiodi and R.C. Darling. Central temperature regulation in the spinal man. J. AppI. Physiol. 22:91-94. 1967

  4. An In Vivo Selection Identifies Listeria monocytogenes Genes Required to Sense the Intracellular Environment and Activate Virulence Factor Expression

    PubMed Central

    Portnoy, Daniel A.

    2016-01-01

    Listeria monocytogenes is an environmental saprophyte and facultative intracellular bacterial pathogen with a well-defined life-cycle that involves escape from a phagosome, rapid cytosolic growth, and ActA-dependent cell-to-cell spread, all of which are dependent on the master transcriptional regulator PrfA. The environmental cues that lead to temporal and spatial control of L. monocytogenes virulence gene expression are poorly understood. In this study, we took advantage of the robust up-regulation of ActA that occurs intracellularly and expressed Cre recombinase from the actA promoter and 5’ untranslated region in a strain in which loxP sites flanked essential genes, so that activation of actA led to bacterial death. Upon screening for transposon mutants that survived intracellularly, six genes were identified as necessary for ActA expression. Strikingly, most of the genes, including gshF, spxA1, yjbH, and ohrA, are predicted to play important roles in bacterial redox regulation. The mutants identified in the genetic selection fell into three broad categories: (1) those that failed to reach the cytosolic compartment; (2) mutants that entered the cytosol, but failed to activate the master virulence regulator PrfA; and (3) mutants that entered the cytosol and activated transcription of actA, but failed to synthesize it. The identification of mutants defective in vacuolar escape suggests that up-regulation of ActA occurs in the host cytosol and not the vacuole. Moreover, these results provide evidence for two non-redundant cytosolic cues; the first results in allosteric activation of PrfA via increased glutathione levels and transcriptional activation of actA while the second results in translational activation of actA and requires yjbH. Although the precise host cues have not yet been identified, we suggest that intracellular redox stress occurs as a consequence of both host and pathogen remodeling their metabolism upon infection. PMID:27414028

  5. Scientometric Analysis of the Journals of the Academy of Medical Sciences in Bosnia and Herzegovina

    PubMed Central

    Masic, Izet; Begic, Edin; Zunic, Lejla

    2016-01-01

    Introduction: Currently in Bosnia and Herzegovina there are 25 journals in the field of biomedicine, 6 of them are indexed in Medline/PubMed base (Medical Archives, Materia Socio-Medica, Acta Informatica Medica, Acta Medica Academica, Bosnian Journal of Basic Medical Sciences (BJBMS) and Medical Glasnik), and one (BJBMS) is indexed in Science Citation Index Expanded (SCIE)/Web of Science base. Aim: The aim of this study was to show the scope of work of the journals that were published by Academy of Medical Sciences of Bosnia and Herzegovina - Medical Archives, Materia Socio-Medica and Acta Informatica Medica. Material and Methods: The research presents a meta-analysis of three journals, or their issues, during the calendar year 2015 (retrospective and descriptive character). Results: During 2015 calendar year a total of 286 articles were published (in Medical Archives 104 (36.3%), in Materia Socio-Medica 99 (34.6%), and in Acta Informatica Medica 83 (29%)). Original articles are present in the highest number in all three journals (in Medical Archives 80.7%, in Materia Socio Medica 77.7%, and in Acta Informatica Medica 68.6%). In Medical Archives, 90.3% of the articles were related to the field of clinical medicine. In Materia Socio-Medica, the domain of clinical medicine and public health was the most represented. Preclinical areas are most frequent in Acta Informatica Medica. The period of 50-60 days for a decision on the admission of article is most common in all three journals, with trend of shortening of that period. Articles came from 19 countries, mostly from Bosnia and Herzegovina, then from Iran, Kosovo, Saudi Arabia and Greece. Conclusion: In Medical Archives original articles in the field of clinical medicine (usually internal and surgical disciplines) are most often present, and that is the case in last four years. The number of articles in Materia Socio-Medica and Acta Informatica Medica is growing from year to year. In Materia Socio-Medica there is a

  6. UF Biomotor/Biosensor Nanotechnologies

    DTIC Science & Technology

    2007-09-25

    beads by taking the product of the volume of stock beads and surface area of one bead by the volume of one bead (0.338 m2 for 50 IiL of 5.63% (v/v) stock...BSA) divided by the circumference of the Stokes radius of ActA (6.3 nm for ActA and 3.5 nm for BSA). The product of bead area and protein mass/area...data not shown). To address this issue, we first noted that DHLA QDs coated with maltose binding protein (MBP) did not aggregate in the cytoplasm of

  7. 21 CFR 522.2100 - Selenium, vitamin E injection.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 21 Food and Drugs 6 2010-04-01 2010-04-01 false Selenium, vitamin E injection. 522.2100 Section... § 522.2100 Selenium, vitamin E injection. (a)(1) Specifications. The drug is an emulsion containing in... of vitamin E (68 I.U.) (as d-alpha tocopheryl acetate). (2) Sponsor. See No. 000061 in §...

  8. 21 CFR 522.2100 - Selenium, vitamin E injection.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 21 Food and Drugs 6 2011-04-01 2011-04-01 false Selenium, vitamin E injection. 522.2100 Section... § 522.2100 Selenium, vitamin E injection. (a)(1) Specifications. The drug is an emulsion containing in... of vitamin E (68 I.U.) (as d-alpha tocopheryl acetate). (2) Sponsor. See No. 000061 in §...

  9. 21 CFR 522.2100 - Selenium, vitamin E injection.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 21 Food and Drugs 6 2013-04-01 2013-04-01 false Selenium, vitamin E injection. 522.2100 Section... § 522.2100 Selenium, vitamin E injection. (a)(1) Specifications. The drug is an emulsion containing in... of vitamin E (68 I.U.) (as d-alpha tocopheryl acetate). (2) Sponsor. See No. 000061 in §...

  10. 21 CFR 522.2100 - Selenium, vitamin E injection.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 21 Food and Drugs 6 2012-04-01 2012-04-01 false Selenium, vitamin E injection. 522.2100 Section... § 522.2100 Selenium, vitamin E injection. (a)(1) Specifications. The drug is an emulsion containing in... of vitamin E (68 I.U.) (as d-alpha tocopheryl acetate). (2) Sponsor. See No. 000061 in §...

  11. 21 CFR 520.2100 - Selenium, vitamin E capsules.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 21 Food and Drugs 6 2011-04-01 2011-04-01 false Selenium, vitamin E capsules. 520.2100 Section 520...) ANIMAL DRUGS, FEEDS, AND RELATED PRODUCTS ORAL DOSAGE FORM NEW ANIMAL DRUGS § 520.2100 Selenium, vitamin... to 1 milligram of selenium) and 56.2 milligrams of vitamin E (68 I.U.) (as d-alpha tocopheryl...

  12. 21 CFR 520.2100 - Selenium, vitamin E capsules.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 21 Food and Drugs 6 2014-04-01 2014-04-01 false Selenium, vitamin E capsules. 520.2100 Section 520...) ANIMAL DRUGS, FEEDS, AND RELATED PRODUCTS ORAL DOSAGE FORM NEW ANIMAL DRUGS § 520.2100 Selenium, vitamin... to 1 milligram of selenium) and 56.2 milligrams of vitamin E (68 I.U.) (as d-alpha tocopheryl...

  13. 21 CFR 520.2100 - Selenium, vitamin E capsules.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 21 Food and Drugs 6 2012-04-01 2012-04-01 false Selenium, vitamin E capsules. 520.2100 Section 520...) ANIMAL DRUGS, FEEDS, AND RELATED PRODUCTS ORAL DOSAGE FORM NEW ANIMAL DRUGS § 520.2100 Selenium, vitamin... to 1 milligram of selenium) and 56.2 milligrams of vitamin E (68 I.U.) (as d-alpha tocopheryl...

  14. 21 CFR 520.2100 - Selenium, vitamin E capsules.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 21 Food and Drugs 6 2013-04-01 2013-04-01 false Selenium, vitamin E capsules. 520.2100 Section 520...) ANIMAL DRUGS, FEEDS, AND RELATED PRODUCTS ORAL DOSAGE FORM NEW ANIMAL DRUGS § 520.2100 Selenium, vitamin... to 1 milligram of selenium) and 56.2 milligrams of vitamin E (68 I.U.) (as d-alpha tocopheryl...

  15. 21 CFR 520.2100 - Selenium, vitamin E capsules.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 21 Food and Drugs 6 2010-04-01 2010-04-01 false Selenium, vitamin E capsules. 520.2100 Section 520...) ANIMAL DRUGS, FEEDS, AND RELATED PRODUCTS ORAL DOSAGE FORM NEW ANIMAL DRUGS § 520.2100 Selenium, vitamin... to 1 milligram of selenium) and 56.2 milligrams of vitamin E (68 I.U.) (as d-alpha tocopheryl...

  16. Models for ionic contribution to the complex dielectric constant of nematic liquid crystals.

    PubMed

    Alexe-Ionescu, A L; Barbero, G; Lelidis, I

    2009-12-01

    We analyze the models that account the ionic contribution to the complex dielectric constant of a nematic liquid crystal. We compare the predictions of the model of [Sawada, Mol. Cryst. Liq. Cryst. Sci. Technol., Sect. A 318, 225 (1998)] based on the assumption that the electric field in the liquid coincides with the applied one, with the model of Macdonald where the electric field in the sample is determined in self-consistent manner by solving the equation of Poisson. We show that the model of Sawada , widely used to determine the bulk density of ions and their diffusion coefficient in liquid crystal cells, predicts a thickness dependence of the real and imaginary parts of the dielectric constant different from that predicted by the model of Macdonald. On the contrary, the predictions of the two models coincide for what concerns the frequency dependencies of the two components of the dielectric constant. By considering a typical case, we show that the numerical values of the ionic properties derived by means of the model of Sawada may differ even more than 1 order of magnitude by those predicted by the model of Macdonald. A rescaling procedure allowing to evaluate the bulk density of ions and the ionic diffusion coefficient determined by means of the model of Sawada in agreement with the one of Macdonald is proposed.

  17. Void-species nanostructure of chalcogenide glasses studied with FSDP-related XRD

    NASA Astrophysics Data System (ADS)

    Kavetskyy, T. S.; Shpotyuk, O. I.; Boyko, V. T.

    2007-05-01

    Void-species nanostructure is studied in glassy arsenic selenide g-As2Se3 and sulphide g-As2S3 using X-ray diffraction in respect to the first sharp diffraction peak (FSDP-related XRD) treated within Elliott's void-based model. It is shown that the previously established analytical relationship between the FSDP position Q1 and nanovoid diameter D in the form of Q1=2.3·π/D seems to be close to ones reported by Gaskell [Medium-range structure in glasses and low-Q structure in neutron and X-ray scattering data, J. Non-Cryst. Solids 351 (2005) 1003 1013] and Rachek [X-ray diffraction study of amorphous alloys Al Ni Ce Sc with using Ehrenfest's formula, J. Non-Cryst. Solids 352 (2006) 3781 3786]. Following to this correlation, it is concluded that internal nanostructural voids in chalcogenide glasses are responsible for low-Q structure observed in X-ray scattering.

  18. Theoretical estimation of mesogenic characteristics of 4-methyl (2‧-hydroxy,4‧-n-hexadecyloxy) azobenzene - a nematic liquid crystal

    NASA Astrophysics Data System (ADS)

    Gaurav, Pankaj Kumar; Roychoudhury, Mihir

    2014-03-01

    The compound 4-methyl (2‧-hydroxy,4‧-n-hexadecyloxy) azobenzene was synthesized by Prajapati and co-workers (Mol. Cryst. Liq. Cryst. 369 (2001), pp. 37-46). Subsequent experiments (D. Pal, [PhD thesis], University of Lucknow, Lucknow, India, 2007) confirmed that the compound exists in nematic phase for a small range of temperature (72°C-80°C). In the present work, optimization of molecular geometry has been carried out by employing the Gaussian 03 suit of programs without any constraint using density functional B3LYP along with 6-31G** basis set and checked for imaginary frequencies. A detailed investigation on intermolecular interaction energy at various interacting configurations has been carried out. In order to study the mesogenic characteristics of the molecule, an attempt has been made to estimate the variation of order parameter with respect to the change in temperature as well as degrees of freedom. These studies will be helpful to understanding the mesogenic character of any molecule prior to synthesis and promises future application in molecular engineering.

  19. Alternating Waves in Electroconvection of Nematic Liquid Crystals

    NASA Astrophysics Data System (ADS)

    Acharya, Gyanu; Gleeson, J. T.; Ladd, Joshua; Dangelmayr, Gerhard; Oprea, Juliana

    2006-11-01

    We present the results of pattern formation in electroconvection of liquid crystal 4-ethyl-2-fluoro-4'-[2-(trans-4-pentylclohexyl)-ethyl]biphenyl (I52) with planar alignment. The pattern was a function of three control parameters: applied ac voltage, driving frequency and electrical conductivity. Over certain range of conductivity, the initial transition (supercritical Hopf bifurcation) leads to right and left traveling zig and zag rolls .Time evolution of spatial Fourier transform (FT) of a series of these images with the sampling rate greater than Hopf frequency and taken under same controlled parameters were studied. To demodulate zig/zag rolls, the region around kn ( the wave vector of a given mode) of interest at one quarter of the FT was taken setting remainder of the FTs to zero. Taking the index of the maximum FT value at that region as the reference point, again this region was separated into four parts and redistributed at four corners. The absolute value of the inverse FT of the modified function gives the required envelope. The temporal variation of the amplitudes of these envelopes is periodic between standing zig and zag modes which are consistent with the theoretical predictions*. Supported by NSF-DMS0407418. *G. Dangelmayr and I. Opera. Mol. Cryst., Liq. Cryst., 413:2241, 2004

  20. HOMSTRAD: recent developments of the Homologous Protein Structure Alignment Database.

    PubMed

    Stebbings, Lucy A; Mizuguchi, Kenji

    2004-01-01

    HOMSTRAD (http://www-cryst.bioc.cam.ac.uk/ homstrad/) is a collection of protein families, clustered on the basis of sequence and structural similarity. The database is unique in that the protein family sequence alignments have been specially annotated using the program, JOY, to highlight a wide range of structural features. Such data are useful for identifying key structurally conserved residues within the families. Superpositions of the structures within each family are also available and a sensitive structure-aided search engine, FUGUE, can be used to search the database for matches to a query protein sequence. Historically, HOMSTRAD families were generated using several key pieces of software, including COMPARER and MNYFIT, and held in a number of flat files and indexes. A new relational database version of HOMSTRAD, HOMSTRAD BETA (http://www-cryst.bioc.cam. ac.uk/homstradbeta/) is being developed using MySQL. This relational data structure provides more flexibility for future developments, reduces update times and makes data more easily accessible. Consequently it has been possible to add a number of new web features including a custom alignment facility. Altogether, this makes HOMSTRAD and its new BETA version, an excellent resource both for comparative modelling and for identifying distant sequence/structure similarities between proteins.

  1. Characteristic chemical shift of quasicrystalline alloy Al53Si27Mn20 studied by EELS and SXES

    NASA Astrophysics Data System (ADS)

    Koshiya, S.; Terauchi, M.; Tsai, A. P.

    2011-06-01

    Chemical shifts of all constituent atoms for amorphous (Am), quasicrystalline (QC) and crystalline (Cryst) alloys of Al53Si27Mn20 were investigated for the first time by high energy-resolution electron energy-loss spectroscopy (EELS) and soft-X-ray emission spectroscopy (SXES). Among Al L-shell excitation EELS spectra of Am, QC and Cryst alloys, only QC alloy showed an apparent chemical shift to the larger binding energy side by 0.4 eV. In Al-Kα and Si-Kα emission SXES spectra of these alloys, only QC alloy showed a chemical shift to the larger binding energy side by 4 eV for Al-Kα and 6 eV for Si-Kα. These chemical shift values are comparable to those of corresponding metal oxides. This indicates a smaller amount of valence charge at Al and Si atomic sites in QC alloy. On the other hand, Mn-L SXES spectra did not show any chemical shift. Therefore, the decreased charge from Al and Si sites should be distributed between atomic sites, indicating the presence of covalent bonding nature for QC ordered alloy.

  2. Antibodies to Liposomal, Phosphatidylcholine and Phosphatidylsulfocholine

    DTIC Science & Technology

    1990-01-01

    Biochim. Biophys. tidylcholine have also been induced by immuniz- Acta, 689: 319-326. ing mice with bromelain -treated mouse erythrocytes (Cox BISSERET, P...with lysolecithin and sphingomyelin, thus bromelain -modified RBC are specifically inhibited by a common indicating specificity for the phosphocholine

  3. Effects of space flights on human allergic status (IgE-mediated sensitivity)

    NASA Astrophysics Data System (ADS)

    Buravkova, L. B.; Rykova, M. P.; Gertsik, Y. G.; Antropova, E. N.

    2007-02-01

    Suppression of the immune system after space flights of different duration has been reported earlier by Konstantinova [Immune system in extreme conditions, Space immunology. B. 59. M. Science 1988. 289p. (in Russian) [4]; Immunoresistance of man in space flight, Acta Astronautica 23 (1991) 123-127 [5

  4. Upper Airway Sequelae in Burn Patients Requiring Endotracheal Intubation or Tracheostomy

    DTIC Science & Technology

    1985-03-01

    airways. In adult patients, our experi - It was remarkable that autopsy findings in 12 patients ence is that as long as the nasotracheal tube is not...tracheostomy. Acta Anaesthesiol TB et al., eds. Progress in Anaesthesiology : Proceedings of the Scand 1979; 23:57-68. Fourth World Congress of

  5. Passive Dynamics in the Control of Gymnastic Maneuvers.

    DTIC Science & Technology

    1995-03-01

    that must be satis ed for the moon to exhibit stable librational motion. In 1885, Henri Poincar e [ Poincare ] realized that a linearized analysis could... Poincare ] Poincar e, H. 1885. Sur l’equilibre d’une mass uide. Acta math. VIII, 293-299. [Nigg 74] Nigg, B.M., 1974. Analysis of Twisting and Turning

  6. Prepared in Mind and Resources? A Report on Public Higher Education in South Carolina

    ERIC Educational Resources Information Center

    Alacbay, Armand; Poliakoff, Michael

    2011-01-01

    In 2011, South Carolina Governor Nikki Haley signed into law the South Carolina Higher Education Efficiency and Administrative Policies Act, maintaining the transparency and accountability that lead to increased academic quality and affordability at colleges and universities. It is in this context that ACTA (American Council of Trustees and…

  7. How technology is reshaping the practice of nongynecologic cytology: frontiers of cytology symposium.

    PubMed

    Bibbo, Marluce

    2007-01-01

    To pay tribute to the Founders of Acta Cytologica, this Golden Anniversary symposium on nongynecologic cytology revives the written symposium style of the 1950s. Participants from countries throughout the world were asked how new technologies are currently applied in their laboratories and whether future advances and challenges can be predicted. The specific questions and the participants' answers follow.

  8. 77 FR 63203 - 50th Anniversary of the Office of the United States Trade Representative

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-10-16

    ... Trade Representative By the President of the United States of America A Proclamation On October 11, 1962, President John F. Kennedy signed the Trade Expansion Act--a landmark piece of legislation that established a..., and build a business. NOW, THEREFORE, I, BARACK OBAMA, President of the United States of America,...

  9. A New NDE Capability for Thin-Shelled Structures

    DTIC Science & Technology

    1989-02-03

    package was enclosed with a radiation-shielded sheet-metal housing. This protected the package from ambient light, X-rays, and electro-magnetic...6] Edholm, P.R., Quiding, L., "Elimination of Blur in Linear Tomography," Acta Radiologica , Vol. 10, pp. 441-447, 1970. [71 Strohbehn, J.W., Yates

  10. Follow-Up Care for Older Women With Breast Cancer

    DTIC Science & Technology

    1999-08-01

    Resources, national Research Council (NIH Publication No. 86-23, Revised 1985). •ZFor the protection of human subjects, the investigator(s) adhered to...Cancer: Complications of Axillary Management. Acta Radiologica Oncology. 1986; 25:105-108. 16. Christenson SB and Lundgren E. Sequelae of Axillary

  11. Microstructurally Based Cross-slip Mechanisms and Their Effects on Dislocation Microstructure Evolution in fcc Crystals

    DTIC Science & Technology

    2015-01-01

    nickel microcrystals, Acta Mater. 56 (13) (2008) 2008. [58] G Makov P Landau , R Z Shneck, A. Venkert, Evolution of dislocation patterns in fcc metals, IOP...orientation: I. disloca- tion arrangement and cell structure of crystals deformed in tension, Philos. Mag. 28 (1973) 1057–1976. [61] P. Landau , R.Z. Shneck

  12. Archeological Investigations in the Truscott Reservoir Area. King and Knox Counties, Texas,

    DTIC Science & Technology

    1978-06-01

    Aspectos de Arqueologia e Historic del Noreste, Monterrey, Mexico, April 23-26, 1975. 1976 The Panhandle Archaic. In The Texas Archaic: A Symposium...Texas Panhandle. Actas del 41 Congreso Inter- nacional de Americanistas, Vol. 1, pp. 270-278. Institute Nacional de Antropologia e Historia

  13. On Dynamic Loads in Parallel Shaft Transmissions. 1. Modelling and Analysis.

    DTIC Science & Technology

    1987-08-01

    NASA CR-179473, 1986. 16. Lundberg, G.; and Palmgren , A.: Dynamic Capacity of Rolling Bearings . Acta Polytech. Mech. Eng. Sci., vol. 1, no. 3, 1947...founda- tion (ref. 15). Let qcj be the contribution to q" from the local compliance due to contact stresses. With the procedures o Lundberg and Palmgren

  14. 77 FR 72909 - International Day of Persons With Disabilities, 2012

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-12-06

    ... persons with disabilities through the Americans with Disabilities Act--a sweeping civil rights bill that... the rights of every person does not end at our borders, but extends to every country and every community. It continues for the woman who is at greater risk of abuse because of a disability and for...

  15. Earlier Debridement and Antibiotic Administration Decrease Infection

    DTIC Science & Technology

    2010-01-01

    closure (No Antibiotics) or treatment with tobramycin or vancomycin-impregnated polymethylmethacrylate (PMMA) beads (Antibiotics) and closed. Each time... polymethylmethacrylate beads and hip spacers in vivo. Acta Orthop. 80(2):193– 197, 2009. 10. Gustilo, R. B., Anderson, J. T. Prevention of infection

  16. An Analysis of the Microstructure and Reinforcement Distribution of an Extruded Particle-Reinforced AL 6061-10 Volume Percent Al2O3 Metal Matrix Composite

    DTIC Science & Technology

    1993-09-01

    grain diameter. An upper limit for the grain size, if boundary migration were limited by Zener drag , would obey: D= (34d) / (2 Fv) (S) with variables...Properties, Roskilde, Denmark, 2-6 September 1991. 12. Nes, E., Ryum, N., and Hunderi, 0., "On the Zener Drag ", Acta Metallurgica, Vol. 33, No. 1, p. 22

  17. Synthesis and Structural Characterization of New High-Valent Inorganic Fluorine Compounds and their Oxidizing Properties. Volume 1

    DTIC Science & Technology

    1992-02-01

    G.J. Schrobilgen, unpublished work. 48. A. Zalkin, D.L. Ward, R.N. Biagioni and D.H. Templeton, Inorg. Chem., 1978, 17, 1318. 49. N. Bartlett, B.G...Spcctrochiin. Acta 1960, 10, 505. 25. This work. 26. Zalkin. A., Ward. D.L.; Biagioni , R.N.; Templetoi, DIH.; Bartlett, N. Inorg. Chem. 1978, 17, 1318. 2.7

  18. Dielectric Analysis of Thermoset Cure.

    DTIC Science & Technology

    1985-10-07

    the polymerization of thermosetting polymers, 3. Polyst . Sci., 31, 30S (1959) 58. Warfield, R. V. * Petro*, M. C.: A study of the polymerization of...cure: isothemal curs kinetics, Ihermochimica Acta, 14. 41 (1976) 64. ludd. N. C. W.: Investigation of the polymerization of an unsaturated polyester

  19. Center for Advanced Propulsion Systems

    DTIC Science & Technology

    1993-02-01

    engine also has a Bowditch -type see-through piston. The instrumentation port was used to measure surface temperature from which the instantaneous heat...Analytical Correction for Small Viscous Heating Errors. Rheological Acta. November/December, 28,464-472. Lodge, A., Pritchard, W., and Scott , L. (1991

  20. Emergency Physician Estimation of Blood Loss

    DTIC Science & Technology

    2011-01-01

    between laboratory determination and visual estimation of blood loss during normal delivery. Eur J Obstet Gynecol Reprod Biol. 1991;38:119–124. 3...exaggeration. Acta Obstet Gynecol Scand. 2006;85:1448–1452. 4. Meiser A, Casagranda O, Skipka G, et al. Quantification of blood loss. How precise is visual

  1. Critical Percolation Stresses of Random Frank-Read Sources in Micron-Sized Crystals of Superalloys (Preprint)

    DTIC Science & Technology

    2011-11-01

    tendency for a saturation stress value, most likely because the experimental size-effect data does not include small enough sizes of micron-sized crystals...D, Gumbsch P, Kraft O, Scripta Mater 2008; 58:587. 7) Tang H, Schwarz KW, Espinosa HD, Acta Mater 2007; 55:1607. 8) Zhou C, Biner S, Lesar R

  2. Critical Percolation Stresses of Random Frank-Read Sources in Micrometer-Sized Crystals of Superalloys (Postprint)

    DTIC Science & Technology

    2012-07-09

    controls the yield stress [20]. However, the experimental data [4] do not show any such tendency for a saturation stress value, most likely because the...D M, Parthasarathy T A, Uchic M D, Tang M and Woodward C 2008 Acta Mater. 56 3245 [6] Senger J, Weygand D, Gumbsch P and Kraft O 2008 Scr. Mater. 58

  3. Organization of the Optical Society of America Photonic Science Topical Meeting Series. Volume 3. The Microphysics of Surfaces: Beam-Induced Processes Held in Santa Fe, New Mexico on 11-13 February 1991

    DTIC Science & Technology

    1992-05-22

    as semiconductor material. Impor- tant applications are thin film solar cells, thin film transistors for liquid crystal displays, photoreceptors for...171, 1989. 307-311 3 T.MINAMI, H.NANTO and S.TAKATA, Thin Solid Films, Vol.124, 1985. 43-47 4 D.Z.DA, F.R.ZHU and H.S.TANG, Acta Energiae Solaris

  4. Surface-Bound Biomembranes Incorporating Receptors: Electrochemical and Structural Characterization.

    DTIC Science & Technology

    1991-06-06

    receptnr; (Darszon, 1983; Levitzki , 1985). Here it is used to form planar structures that are potentially more stable and reproducible than the...4, 90-96. Levitzki , A.(1985). Reconstitution of membrane receptor systems. Biochim. Biophys. Acta, 822, 127-153. 16 Heuser, J.E. & Salpeter, S.R

  5. Shallow Water Reverberation and Low Frequency Seabed Scattering

    DTIC Science & Technology

    2012-09-30

    Analytical method of angular power spectrum, range and depth structure of the echo-to-reverberation ratio in shallow water Sound Field,” (Chinese) ACTA ... ACUSTICA , 5 (2), 86-99 (1980). 2. D.R. Jackson and M.D. Richardson, <High-frequency Seafloor Acoustics>, 616 pages, Springer, 2007. 3. J.X. Zhou, X.Z

  6. The Impact of Hearing Protection on Sound Localization and Orienting Behavior

    DTIC Science & Technology

    2005-06-01

    practical implications of the effects of hearing protection devices on ceedings of the Human Factors and Ergonom- localization ability. Acta ...exposure in selection of personal hearing Acustica , 22, 205-213. protection equipment for Chinook aircrews. Aviation, Space, Bolia, R. S., D’Angelo, W

  7. Hazard from an Intense Midrange Impulse

    DTIC Science & Technology

    1989-12-01

    cobaye," Acustica 59, 21-29. 1986), even up to very high sound levels, e.g., the French Hamernik, R. P.. Patterson, J. H., and Salvi. R. J. (1987...Noise on the Cat," Acta -Otolaryngol. Suppl 176, 91 pp. an energy measure at high levels. It is recognized that results MIL-STD 1474(B) (1979). "Noise

  8. Objective Measurement of the Speech Transmission Quality of Vocoders by Means of the Speech Transmission Index

    DTIC Science & Technology

    2005-04-01

    Elberling, C., Keidser, G. and Poulsen, T. (1990). Prediction of intelligibility of non- linearly processed speech. Acta Otolaryngol Suppl., 469, 190-5... Acustica 46, 59-72. [6] Steeneken, H.J.M. (1992) On measuring and predicting speech intelligibility. Soesterberg: TNO Institute for Perception

  9. The U.S. Army Research Laboratory’s Auditory Research for the Dismounted Soldier: Present (2009-2011) and Future

    DTIC Science & Technology

    2012-03-01

    S.; Bronkhorst, A. Auditory Distance Perception in Humans: A Summary of Past and Present Research. Acta Acustica 2005, 91, 409–420. 19...Laboratory. Pollard, K.A., Blumstein, D.T., & Griffin , S.C. (2010). Pre-screening acoustic and other natural signatures for use in noninvasive

  10. AFOSR(Air Force Office of Scientific Research) Chemical and Atmospheric Sciences Program Review (33rd) FY88

    DTIC Science & Technology

    1990-07-01

    and Dimethylnitrosamine", Donald F. McMillen, S. Esther Nigenda, Alicia C. Gonzales, and David M. Golden, Spectrochimica Acta Parta A, Molecular...Computer, and Systems Engineering Boston University Boston, MA 02215 Investigations of the Dynamics and Gonzalo Hernandez Thermodvnamics of the...Polar Regions. PRINCIPAL INVESTIGATOR: Gonzalo Hernandez Research Scientist Space Physics Research Laboratory University of Michigan 2455 Hayward Ann

  11. Analysis of Breast Cell-Lineage Response Differences to Taxol Using a Novel Co-Culture System

    DTIC Science & Technology

    2005-06-01

    oxide ions. These intracellular oxygen-derived free radicals, also called reactive-oxygen intermediates (ROI) accumulate intracellularly, nicking the DNA...immortalization. [Review]. Biochimica et Biophysica Acta, 1991. 1072(1): p. 1-7. 166. Harley , C.B., Telomere loss: mitotic clock or genetic time bomb

  12. Distribution and Characterization of Antigens Found in Subcellular Fractions of African Trypanosomes.

    DTIC Science & Technology

    1979-08-01

    and T. brucei Voorhies et al 1979), with the possible exception of Acanthamoeba custellani (Schultz and Thompson 1969), all demonstrate low...in membrane fragments isolated from Acanthamoeba sp. Biochem. Biophys. Acta 193 203-211. Voorheis, H.P. Gale, J.S., Owen, M.J. and Edwards W. (1979

  13. S&T Efforts for Navy Corrosion Control

    DTIC Science & Technology

    2010-11-01

    compressive surface stress Interstitially carburized layer is referred to as “S-phase” 309SS mag. 100x XRD on 316SS Ref: G. M. Michal, et al., Acta...temperature Inhibits carburization Activation via HCl thins oxide layer and allows carbon diffusion to substrate Corrosion Resistant Surface Treatment

  14. Oral Glycerol Solutions as a Deterrent to Dehydration during Heat Exposure.

    DTIC Science & Technology

    1982-01-01

    Glycerol oxidation in the animal organism Acta Physiol. Scand. 7:69-79. Larsen , Jens Anker . 1963. Elimination of glycerol as a measure of the...Following a single pharmacological oral dose the glycerol is distributed throughout 56 to 85% of the body mass (Shafrir and Gorin 1963, Larsen 1963, Holst

  15. Investigating Multitasking in High-Functioning Adolescents with Autism Spectrum Disorders Using the Virtual Errands Task

    ERIC Educational Resources Information Center

    Rajendran, Gnanathusharan; Law, Anna S.; Logie, Robert H.; van der Meulen, Marian; Fraser, Diane; Corley, Martin

    2011-01-01

    Using a modified version of the Virtual Errands Task (VET; McGeorge et al. in "Presence-Teleop Virtual Environ" 10(4):375-383, 2001), we investigated the executive ability of multitasking in 18 high-functioning adolescents with ASD and 18 typically developing adolescents. The VET requires multitasking (Law et al. in "Acta Psychol" 122(1):27-44,…

  16. Regulatory mimicry in Listeria monocytogenes actin-based motility

    PubMed Central

    Chong, Ryan; Swiss, Rachel; Briones, Gabriel; Stone, Kathryn L.; Gulcicek, Erol E.; Agaisse, Hervé

    2009-01-01

    Summary The actin-based motility of the intracellular pathogen Listeria monocytogenes relies on ActA, a bacterial factor mimicking the activity of host cell nucleation-promoting factors of the WASP/WAVE family. The activity of WASP and WAVE is tightly regulated in cells. However, it is not known whether the activity of ActA is regulated upon L. monocytogenes infection. Here, we used an RNAi-based genetic approach in combination with computer-assisted image analysis to investigate the role of host factors in L. monocytogenes spread from cell to cell. We showed that the host cell serine/threonine kinase CK2 is required for efficient actin tail formation. We demonstrated that, similar to WASP and WAVE, the affinity of ActA for the ARP2/3 complex is regulated by CK2-mediated phosphorylation. We also demonstrated the importance of this regulatory mechanism in a mouse model of infection. Our work suggests that ActA is a bacterial virulence factor that not only displays a structural mimic of the VCA domain of WASP/WAVE family members, but also co-opted CK2 as the host cell factor regulating its activity, a form of mimicry that we refer to as regulatory mimicry. We present comparative evidence supporting the notion that unrelated pathogens displaying actin-based motility may have evolved a similar strategy. PMID:19748468

  17. Stability of Dilute Tabun (GA) Solutions in Various Vehicles

    DTIC Science & Technology

    2007-11-01

    Board for Disarmament, Helsinki, 1977. 2. Larson L. The hydrolysis of dimethylamido-ethoxy-phosphoryl cyanide (Tabun), Acta Chim.Scand. 1953; 7: 306... intoxicated guinea pigs. Epilepsy Research 2000; 38: 1-14. 7. McDonough JH, McMonagle J, Copeland T, Zoeffel D, Shih T-M. A comparative evaluation of

  18. Evaluation of Composting Implementation: A Literature Review

    DTIC Science & Technology

    1990-07-13

    Yang. 1987. Properties of TNT- Degrading Enzymes in Intact Cells of Citrobacter -Freundii. Inst. Microbiol., Acad. Sinica, Beijing. Acta Microbiol Sin...27(3): 257-263. 7. Li, W., Y. Yang, and H. Yang. 1989. TNT-Degrading Enzyme of Citrobacter -Freundii and its Regulation by Carbon and Nitrogen Source

  19. Mechanisms of Retinal Damage from Chronic Laser Radiation.

    DTIC Science & Technology

    1981-07-01

    stopped at the corneal epithelium and at high intensity can cause damage there. The arc welders’ superficial keratitis and the "eyes open sun lamp...John Wiley & Sons Inc., New York, p. 218. 1967. 31. Osterberg, G.: Topography of the layer of rods and cones in the human retina. Acta

  20. Education or Reputation? A Look at America's Top-Ranked Liberal Arts Colleges

    ERIC Educational Resources Information Center

    Poliakoff, Michael; Alacbay, Armand

    2014-01-01

    ACTA [American Council of Trustees and Alumni] today released a report that examines the country's most prestigious liberal arts colleges. Despite endowments soaring as high as $1.8 billion, nearly all institutions increased tuition during the Great Recession to finance bloated administrative spending, with many college presidents enjoying…

  1. SETI-3: the Search for ExtraTerrestrial Intelligence. A selection of papers from 1987-1990 Symposia of the International Academy of Astronautics held during the 38th-41st Congress (Brighton, Bangalore, Malaga, Dresden) of the International Astronautical Federation.

    PubMed

    1992-01-01

    This special issue of Acta Astronautica is a compilation of selected papers presented at Review Meetings on SETI at the 1987-1990 International Academy of Astronautics Congresses. Papers are drawn from seven areas: bioastronomical context, SETI technology, SETI searches, radio frequency interferences, possibilities for newer instrumentation, interdisciplinary connections, and public relations. Two papers presented at the Pesek Lecture are included.

  2. Evaluation of Fuzzy Fiber Sensors for Structural Health Monitoring

    DTIC Science & Technology

    2010-11-01

    as Electrodes”, J. Ceram. Soc. Japan, 102(12); pp. 745-51 (1994). 10. M. Pumera , S. Sanchez, I. Ichinose, and J. Tang, “Electrochemical...Pingarron, Anal. Chim. Acta 622, p. 11, (2008). 16. M. Pumera , S. Sanchez, I. Ichinose, and J. Tang, Sens. Actuators B 123, p. 1195 (2007). 17. K

  3. Amnesia Production by Visual Stimulation.

    DTIC Science & Technology

    1982-12-01

    electroconvulsive shock-produced retro- grade amnesia in the rat. J Comp Physiol Psychol 88:373-377 (1975). 5. Cronholm, B., and L. Molander. Memory...disturbances after electrocon- vulsive therapy : 5. Conditions one month after a series of treat- ments. Acta Psychiatr Scand 40:211-216 (1964). 6. Dinc, H. I

  4. Increased expression of a plant actin gene during a biotrophic interaction between round-leaved mallow, Malva pusilla, and Colletotrichum gloeosporioides f. sp. malvae.

    PubMed

    Jin, S; Xu, R; Wei, Y; Goodwin, P H

    1999-10-01

    Two actin genes, actA from the hemibiotrophic anthracnose fungus, Colletotrichum gloeosporioides (Penz.) Penz. & Sacc. f. sp. malvae, and act1 from its host, Malva pusilla (Sm.) were cloned from a cDNA library developed from infected host tissue. The actin gene, actA, of C. gloeosporioides f. sp. malvae, which is similar to that of other euascomycetes, appears to be expressed constitutively. The actin gene of M. pusilla is most similar to one of the actin genes of Arabidopsis thaliana that is unique in being responsive to environmental stimuli such as wounding. Expression of actA was used to follow the growth of the fungus in the plant tissue. Low actA expression occurred until 72-96 h after inoculation and then increased rapidly, corresponding with the timing of the shift from slower biotrophic fungal growth to much more rapid necrotrophic growth. In contrast, expression of act1 approximately doubled during the biotrophic phase and then rapidly declined during the necrotrophic phase. Increased host actin expression could be due to host cytoskeleton rearrangement in response to biotrophic infection, and the subsequent decrease in host actin expression could be due to host cell disruption resulting from tissue maceration during necrosis. This is the first report of a host actin gene that can increase in expression during a compatible plant-pathogen interaction.

  5. The Cost of Chaos in the Curriculum. Perspectives on Higher Education

    ERIC Educational Resources Information Center

    Capaldi Phillips, Elizabeth D.; Poliakoff, Michael B.

    2015-01-01

    ACTA's report "The Cost of Chaos in the Curriculum" reveals that the vast array of course choices given to college students is a cause of exploding costs and poor academic outcomes. And a bloated undergraduate curriculum is particularly detrimental to the success of students from lower socioeconomic backgrounds. The report documents how…

  6. AFRRI (Armed Forces Radiobiology Research Institute) Reports, October, November, December 1986

    DTIC Science & Technology

    1986-12-01

    55,492 Beer, M., Stern, S., Carmalt, D. & Mohlhenrich, K. H. (1966) Biochemistry 5, 2283-2288 Behrend, R. & Roosen, O. (1889) Justus Liebigs Ann. Chem...227, 375-381 Chang, C. H., Ford, H. & Behrman, E. J. (1981) Inorg. Chim. Acta 55, 77-80 Criegee, R. (1936) Justus Liebigs Ann. Chem. 522, 75-93

  7. Final Sequestration Report for Fiscal Year 2013

    DTIC Science & Technology

    2013-03-01

    program integrity initiatives. In addition, on August 20, 2012, OMB released its estimate of the maxi - mum extent to which the caps for 2013 can be...With those reductions, the overall limit on discretionary 2014 2015 2016 2017 2018 2019 2020 2021 Caps Set in the Deficit Control Acta Defense

  8. Bold Leadership Real Reform [Annual Report, 2014

    ERIC Educational Resources Information Center

    American Council of Trustees and Alumni, 2015

    2015-01-01

    Higher education has never been more "front and center"--almost daily we hear about spiraling costs, the lack of academic rigor, and the stifling political correctness on our college campuses. Long before such issues were hot, ACTA [American Council of Trustees and Alumni] was already pointing out these worrisome trends and calling on…

  9. Genetics Home Reference: cap myopathy

    MedlinePlus

    ... fibers and are important for muscle contraction. Attachment (binding) and release of the overlapping thick and thin filaments allows them to move relative to each other so that the muscles can contract. The mutation in the ACTA1 gene that causes ...

  10. Genetics Home Reference: intranuclear rod myopathy

    MedlinePlus

    ... fibers and are important for muscle contraction. Attachment (binding) and release of the overlapping thick and thin filaments allows them to move relative to each other so that the muscles can contract. ACTA1 gene mutations that cause intranuclear rod myopathy ...

  11. Genetics Home Reference: actin-accumulation myopathy

    MedlinePlus

    ... fibers and are important for muscle contraction. Attachment (binding) and release of the overlapping thick and thin filaments allows them to move relative to each other so that the muscles can contract. ACTA1 gene mutations that cause actin-accumulation myopathy ...

  12. Ruthenium Oxide-Based Microelectrochemical Devices: Electrochemical Behavior of the Oxide Formed by Reduction of RuO4(2-)

    DTIC Science & Technology

    1988-08-15

    Pizzini, S.; Buzzana , G.; Marl, C.; Rossi, K.; Torcho, S. Mat. Res. Bull., 1972, 7, 449. * 10. Sze, S. M. Physics of Semiconductor Devices, 2nd Edition...Kim, K.S.; Winograd, N. J. Catal., 1974, 35, 66; (b) Folkesson, B. Acta Chem. Scand. 1973, 27, 287. 13. (a) Trassati, S.; Buzzana , G. J. Electroanal

  13. Finding of No Significant Impact and Environmental Assessment for Flight Test to the Edge of Space

    DTIC Science & Technology

    2008-12-01

    Tech, Inc.,501 Soledad ,San Antonio,TX,78205 8. PERFORMING ORGANIZATION REPORT NUMBER 9. SPONSORING/MONITORING AGENCY NAME(S) AND ADDRESS(ES) Dr...PERFORMING ORGANIZATION REPORT NUMBER Jim Knight Tetra Tech, Inc. 501 Soledad San Antonio, TX 78205 Jerry Haber ACTA Inc. 2790 Skypark

  14. Spectrochemical Measurements with Multichannel Integrating Detectors.

    DTIC Science & Technology

    1987-05-26

    The practical limit is set by cosmic rays and nuclear decay events that obscure the image. In practice, the long term - 10 - drift (low frequency 1/f...SturbriOge, Massachusetts. 14. R.8. Bilnorn, P.M. Epperson and M.8. Denton, Spectrocnim. Acta (1987), submitted. 15. EGAG Reticon , Image Sensing Products

  15. Precipitation Under Cyclic Strain in Solution-Treated Al-4wt%Cu II: Precipitation Behavior

    DTIC Science & Technology

    2009-02-01

    Physics A. 37:1, 31-36, (1985). 4. JB Murphy, Acta Met. 9, 563 (1961). 5. MS Anand, SP Muraka and RP Agarwala. J appl . Phys. 36, 3860 (1965). 6. M...Interphase Boundaries.” Metals Sci. J. 2, 155-158. (1968). 10. Ramanathan Sankaran. Misfit Dislocation Structures, Growth Kinetics, and Morphology of

  16. An Animal-to-Human Scaling Law for Blast-Induced Traumatic Brain Injury Risk Assessment

    DTIC Science & Technology

    2014-10-28

    02139; and cSoldier Protection and Individual Equipment , Program Executive Office Soldier, US Army, Fort Belvoir, VA 22060 Contributed by John D... Biomedical Imaging (IEEE, Piscataway, NJ), Vol 53, pp 1142–1145. 39. Prevost TP, Balakrishnan A, Suresh S, Socrate S (2011) Biomechanics of brain tissue. Acta

  17. Editor's note

    NASA Astrophysics Data System (ADS)

    Umapathy, Siva

    2017-01-01

    This is an editor's note related to the publication 'Biologically active and thermally stable polymeric Schiff base and its metal polychelates: Their synthesis and spectral aspects' by Raza Rasool and Sumaiya Hasnain, which appeared in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 148 (2015) 435-443.

  18. Rapid, Femtomolar Bioassays in Complex Matrices ComBining Microfluidics and Magnetoelectronics

    DTIC Science & Technology

    2007-03-22

    environmental monitoring (Baeumner, 2003; Farre and Barcelo , 2003). The diversity of applications and sample matrices results in a nonuniform set of...Erickson, D., Li, D.Q., 2004. Analytica Chimica Acta 507, 11-26. Farre, M., Barcelo , D., 2003. Trac-Trends In Analytical Chemistry 22, 299-310

  19. Ignition of Nanocomposite Thermites by Electric Spark and Shock Wave

    DTIC Science & Technology

    2014-04-30

    Thermochim. Acta 2011, 521, 125. [15] P. Swaminathan, M. D. Grapes , K. Woll, S. C. Barron, D. A. Lavan, T. P. Weihs, Studying Exothermic Reactions in...the Ni-Al System at Rapid Heating Rates Using a Nanocalorimeter, J. Appl. Phys. 2013, 113, 143509. [16] M. Vohra, M. Grapes , P. Swaminathan, T. P

  20. Approaches to Cell Biology Teaching: Mapping the Journey--Concept Maps as Signposts of Developing Knowledge Structures

    ERIC Educational Resources Information Center

    Allen, Deborah; Tanner, Kimberly

    2003-01-01

    An instructor contemplating a course transformation to incorporate a student-centered learning environment may feel faced with what seems like a high-wire balancing act--a constantly renegotiated compromise between students' legitimate needs for structure, well-understood expectations, and good grades and instructors' foreknowledge that the path…

  1. Superplasticity - A Fundamental Investigation on Deformation Mechanism and Cavitation Phenomena.

    DTIC Science & Technology

    1988-02-15

    also be estimated from Fib. lb using approaches suggested by Mohamad [8] and Nardone et al [9]. Following Mohamad [8], a threshold stress was derived...ASM, Uj, (1969), 291. 8 F.A. Mohamed, J. Mat. Sci., 8, (1983), 582. r. .. •., • is. 22 9. V.C. Nardone , D.E. Matejczyk, and J.K. Tien, Acta Metall., 2

  2. Yersinia pestis YopD 150-287 Fragment is Partially Unfolded in the Native State

    DTIC Science & Technology

    2007-11-17

    Hoiczyk, G. Blobel, Polymerization of a single protein of the pathogen Yersinia enterocolitica into needles punctures eukaryotic cells, Proc. Natl...12] C.B. Trame, D.B. McKay, Structure of the Yersinia enterocolitica molecular-chaperone protein SycE, Acta Crystallogr. D Biol. Crys- tallogr. 59

  3. Eventos de Agosto (August Events).

    ERIC Educational Resources Information Center

    Toro, Leonor; Pla, Myrna

    Written in Spanish, this booklet contains brief information on seven August events celebrated by Puerto Ricans: Herbert Hoover's birthdate (August 10); Acta del Seguro Social (Social Security Act, August 14); Julian E. Blanco (August 14), Enmienda 19 Sufragia de la Mujer (Amendment 19, Women's Suffrage, August 26); Benjamin Harrison (August 20);…

  4. Crystal Field Study of Gd(3+)-Doped La(x)RE(1-x)F3 (RE=Ce,Pr,Nd) Single Crystals

    DTIC Science & Technology

    2001-01-01

    the vacuum ultraviolet:LalCeF 3 " Appl. Optics 12, pp. 138-139, 1973. 6. W. Korczak and P. Mikolajczak , "Crystal growth and temperature variation of...spin-phonon interactions and spin-lattice relaxations" Acta Phys. Pol. A 95, pp. 367-380, 1999. 12. L. E. Misiak, S. K. Misra and P. Mikolajczak

  5. Development of Guidance for States Transitioning to New Safety Analysis Tools

    ERIC Educational Resources Information Center

    Alluri, Priyanka

    2010-01-01

    With about 125 people dying on US roads each day, the US Department of Transportation heightened the awareness of critical safety issues with the passage of SAFETEA-LU (Safe Accountable Flexible Efficient Transportation Equity Act--A Legacy for Users) legislation in 2005. The legislation required each of the states to develop a Strategic Highway…

  6. Diffusive Insights: On the Disagreement of Christian Bohr and August Krogh at the Centennial of the Seven Little Devils

    ERIC Educational Resources Information Center

    Gjedde, Albert

    2010-01-01

    The year 2010 is the centennial of the publication of the "Seven Little Devils" in the predecessor of "Acta Physiologica". In these seven papers, August and Marie Krogh sought to refute Christian Bohr's theory that oxygen diffusion from the lungs to the circulation is not entirely passive but rather facilitated by a specific cellular activity…

  7. Determinants of Infectivity of Pathogens in Vector Ticks

    DTIC Science & Technology

    1990-11-15

    andersonistiles. Part II. The feeding mechanism in relation to the host. Acta trop. 17: 72-79. Holt, S.C. (1978). Anatomy and chemistry of spirochetes...Helminthol. 40:337-342. Lees, A.D. (1948). The sensory phisiology of the sheep Ixodes ricinus L. J. Exp. Biol. 25:145-207. Lemaux, P.G., Herendeen, S.L

  8. Ultra Low Thermal Expansion Ceramics

    DTIC Science & Technology

    1986-07-01

    Lars-Ove Hagman and P. Kierkegaard , Acta Chem. Scand. 22, 1822 (1968). 5. J. Alamo and R. Roy, 3. Mat. Sci. 21, 444 (1986). 6. D.K. Agrawal and R...caticns (1-3). Earlier, Hagman and KierKegaard ( ) had synthesized saGe P3 3 and determied its crystal structure by using a single crystal. hev had

  9. Synthesis of New Solid Electrolytes.

    DTIC Science & Technology

    1982-03-01

    Subsequently, some of these new peaks were identified as the peaks belonging to the 3 x 3 cubic superstructure first described by Kierkegaard 2 . In...34 ’ I i " I II i REFERENCES 1. C. Bush, B . S.- Thesis, Polytechnic institute of New York, 1977. 2. L. Hagman and P. Kierkegaard , Acta Chem

  10. Two Week Oral Dose Range-Finding Toxicity Study of WR269410 in Rats

    DTIC Science & Technology

    1993-07-09

    Clin. Chem. Acta, 4_L 209, 1972 Total Protein Biuret technique Ciba-Corning 550 Express Clinical Chemistry System Kingsley, G.J. Lab. Clin. Med. 27...Triglvcerides Methodology of Nagele, et al & a final Trinder reaction . Ciba-Corning 550 Express Clinical Chemistry System Nagele, U., Hagele, E. O., et al

  11. Solidification Structure Synthesis in Undercooled Liquids

    DTIC Science & Technology

    1993-10-18

    Perepezko in "Rapidly Solidifying Alloys", ed. H. Liebermann (Marcel Dekker, NY), 17 (1993). 13. "Nucleation Kinetics in Undercooled Liquid Metals and...Acta Met., 22, 677 (1974). 93. H. J. Schurhoff, W. Gruhl and W. G. Burchard , Z Metallkde., 74, 132 (1983). 94. 0. M. Suirez. M. S. Thesis, University

  12. Control of Venous Thromboembolism and Metastasis in Breast Cancer by Anti-Fibrinolysis Mechanism

    DTIC Science & Technology

    2010-11-01

    1990;87:7235-9. 7 Scanlan MJ, Raj BK, Calvo B, Garin-Chesa P, Sanz-Moncasi MP, Healey JH, Old LJ, Rettig WJ. Molecular cloning of fibroblast activation... Molecular cloning of seprase: A serine integral membrane protease from human melanoma, Biochimica et Biophysica Acta, 1997;1361:11-9. 10

  13. Wavelength Dependence on the Forensic Analysis of Glass by Laser Induced Breakdown Spectroscopy

    DTIC Science & Technology

    2009-10-29

    spectroscopy [2,4], atomic absorption spectroscopy (AAS) [3], x - ray fluorescence ( XRF ) [3,4], neutron activation analysis (NAA) [5...micro X - ray fluorescence spectroscopy , and laser induced breakdown spectroscopy for the discrimination of automotive glass,” Spectrochim. Acta Part...refractive index, energy dispersive X - ray fluorescence and inductively coupled plasma atomic emission spectrometry for forensic characterization

  14. Governance for a New Era: A Blueprint for Higher Education Trustees

    ERIC Educational Resources Information Center

    Schmidt, Benno C.

    2014-01-01

    "Governance for a New Era: A Blueprint for Higher Education Governance," is the product of a summit facilitated by ACTA [American Council of Trustees and Alumni] and chaired by Benno Schmidt, City University of New York Board chairman. Signatories to the statement, a diverse group of 22 distinguished national leaders, include college…

  15. Near-Unity Quantum Yields for Intersystem Crossing and Singlet Oxygen Generation in Polymethine-like Molecules: Design and Experimental Realization

    DTIC Science & Technology

    2010-01-01

    Oliveira, A. S.; Vieira Ferreira, L. F. Synthesis and Photoche- mical Evaluation of Iodinated Squarylium Cyanine Dyes. Helv. Chim. Acta 2005, 88, 1135...Generation Ability of Squar- ylium Cyanine Dyes. J. Photochem. Photobiol., A 2003, 160, 159–161. (18) Drobizhev, M.; Stepanenko, Yu.; Dzenis, Yu.; Karotki, A

  16. Supernumerary maxillary and Mandibular Fourth Molars.

    DTIC Science & Technology

    1981-09-23

    of agenesis and polygenesis in the primate dentition . Am J Phys Anthropol 38:671-679, 1973. 10. Bohn, A.: Hyperdontia. Acta Odontol Scand 21(Suppl 38...Company. 12. Luten, J.R.: The prevalence of supernumerary teeth in primary and mixed dentitions . J Dent Child 9:346-353, 1967. LEGEND Fig 1 Impacted

  17. Regenerative Medicine and Restoration of Joint Function

    DTIC Science & Technology

    2013-10-01

    applications in bone replacement and repair. Acta Biomater 2011;7:16–30. 4. Dobbs HS, Robertson JLM. Heat treatment of cast Co-Cr-Mo for...2012;19(3):283-90. 45. Seymour PA, Freude KK, Dubois CL, Shih HP, Patel NA, Sander M. A dosage-dependent requirement for Sox9 in pancreatic

  18. Dimethylnitrosamine Detection and Measurement Using Laser Raman Spectroscopy

    DTIC Science & Technology

    1976-12-10

    instrumental APPLIED SPECTROSCOPY 517 . , ! , ,, - ..... ... . .T r ,,d .I I,. *, L *i, - 7 ...... settings, solution preparation, and actual measurement each...nitrosamines; however, these other interferents 5. P Rodemacher and W Luttke, Spectrochim Acta 27, 715 (1971) 59 518 Volume 31 Number 6, 1977 APPLIED SPECTROSCOPY

  19. Expression of concern

    NASA Astrophysics Data System (ADS)

    2017-02-01

    This is an expression of concern related to the following publications: Nanostructures formed by cyclodextrin covered procainamide through supramolecular self assembly - Spectral and molecular modeling study (2015) Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 136 (PB), pp. 875-883, by Rajendiran, N., Mohandoss, T., Sankaranarayanan, R.K.

  20. Bedside calculation of hemodynamic parameters with a hand-held programmable calculator. Part I.: Choice of hemodynamic formulas.

    PubMed

    Laurent, M

    1980-01-01

    Currently used hemodynamic and oxygen transport formulas are reviewed in order to chose the shortest form compatible with an optimal clinical accuracy. Programming of hand held calculators with these selected equations spares steps available in the program memory. (Acta anaesth. belg., 1980, 31, 45-52).

  1. On the existence of ‘L-alanine cadmium bromide'

    NASA Astrophysics Data System (ADS)

    Srinivasan, Bikshandarkoil R.

    2013-12-01

    It is argued that the recently reported nonlinear optical crystal L-alanine cadmium bromide, grown by slow solvent evaporation method at room temperature [P. Ilayabarathi, J. Chandrasekaran, Spectrochim. Acta 96A (2012) 684-689] is the well-known L-alanine crystal. The isolation of L-alanine crystal is explained due to fractional crystallization.

  2. On the existence of 'L-alanine cadmium bromide'.

    PubMed

    Srinivasan, Bikshandarkoil R

    2013-12-01

    It is argued that the recently reported nonlinear optical crystal L-alanine cadmium bromide, grown by slow solvent evaporation method at room temperature [P. Ilayabarathi, J. Chandrasekaran, Spectrochim. Acta 96A (2012) 684-689] is the well-known L-alanine crystal. The isolation of L-alanine crystal is explained due to fractional crystallization.

  3. Vigilance, Precaution and Routine Behavior - The Socio-cultural Impact

    DTIC Science & Technology

    2011-03-01

    H., Mort, J. and Eilam, D. Obsessive - Compulsive Disorder ( OCD ): A disorder of pessimal (non-functional) motor behavior. Acta Psychiatrica... compulsive cleaning and compulsive checking in obsessive - compulsive disorder . European Neuropsychopharmacology, in press. 4. Eilam, D., Izhar, R., and...everyday routines: The counterpart of compulsive rituals. Behavioural Brain Research, 212 (2010): 90-95. 2. Zor, R., Keren, H., Hermesh, H., Szechtman

  4. Liquid Propellant Blast Yields for Delta IV Heavy Vehicles

    DTIC Science & Technology

    2010-07-01

    exterior shells shown in a layered construction. Unfortunately, the 3D model is too computationally intensive to run on a PC, and may even be too large to...Research Triangle Institute, Cocoa Beach, FL, 30 July 2004. LIQUID PROPELLANT BLAST YIELDS FOR DELTA IV HEAVY VEHICLES Ron R. Lambert ACTA Lompoc, CA

  5. Automatic Verification of Serializers.

    DTIC Science & Technology

    1980-03-01

    Programming Languages, Academic Press, New York, 1968. Dijkstra 71 E. Dijkstra, Hierarchical Ordering of Sequential Processes, Acta Informatica , vol. 1...Programming Languages, Las Vegas, January 1980, 174-185. Lanipson and Redell 79 B. Lanipson, 1). RedelI , Experience with monitors and processes in

  6. Reconfigurable Wires

    DTIC Science & Technology

    2004-12-31

    switches to minimize the number required in a given protosat; • Low-cost inertial reference sensors for limited ability to support intrinsic attitude...p. 154. 88 C. Angus, Brit. J. Appl. Phys. 13, 58 (19 89 D. Maugis and H. M. Pollock , Acta metall. (USA). 32, 1323 (1984). 90 A. Tonck, F. H 91 J

  7. Experiences of a local arrangement committee for a large scientific conference

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This paper is an an invited condensation of a paper that appeared in Acta. Hort. 745: 513-532 last year. It describes the history and organization of the combined meeting of the 90th Annual Meeting of the Potato Association of America, the VI International Solanaceae Conference, and the III Solanace...

  8. Curing of Graphite/Epoxy Composites.

    DTIC Science & Technology

    1983-03-01

    365-371 (1973). 21. Pappalardo , L. T., "DSC Evaluation of B-Stage Epoxy-Glass Prepregs For Multilayer Boards," SPE Technical Papers, 20, 13-16 (1974...Kamal, M. R., "Differential Scanning Calorimetry of Epoxy Cure: Isothermal Cure Kinetics," Thermochimica Acta, 14, 41-59 (1976). 24. Pappalardo , L. T

  9. Complexation Reactions Between Trace Metals and Specific Functional Groups in Natural Organic Matter from Estuarine Waters

    DTIC Science & Technology

    2001-09-30

    pre-concentration by lyophilization. Analyt. Chim. Acta, 427, 111-117. Hung, C.-C., Guo, L., Santschi, P.H., Alvarado- Quiroz , N., Pinckney, J., and...Santschi, P.H., Alvarado- Quiroz , N., Haye, J., Pinckney, J., Lumsden, B., and Walsh, I. 2001. Production and distribution of total carbohydrates and

  10. Separation of Strontium from Calcium by Ion-Exchange in the Presence of Complex III - USSR .

    DTIC Science & Technology

    2007-11-02

    height of_the cationite was 100 mm. In order to convert" the resin into tbe BEL-form an ammoniacal solution of 0.02 M M)TA at a pH of 10 was run...Inorganic Analysis, State Chemical" Publishing House, Moscow, 19;/. W *• Singbom, E. Wanninen, Analyt. chinn acta..^ l ^Ai’* ; (reference: H. Fribil

  11. Basal Ganglia Dopamine-gamma-Aminobutyric Acid-Acetylcholine Interaction in Organophosphate-Induced Neurotoxicity. Appendices

    DTIC Science & Technology

    1982-12-01

    chollnerglc (excitatory) mechanisms Interact In a delicate way to maintain the normal function of strlatum ( Anden et a1_., 1966). The strlatal...Acad. Sd_ 100, 314-320. Anden N. E., Oahlstrom A. L., Fuxe K. and Larsson K. (1966) Functional role of the n1gro-neostr1atal dopamlne neurons. Acta

  12. Nanostructuring of Aluminum Alloy Powders by Cryogenic Attrition with Hydrogen-Free Process Control Agent

    DTIC Science & Technology

    2015-02-01

    24 h (Fig. 5). This indicates that before or at 8 h of cryomilling time, there is a balance in the rate of the respective fracturing and cold welding...Thermal stability of nano -RuAl produced by mechanical alloying. Acta Materialia. 2001;49(3):395–403. 11. Natter H, Schmelzer M, Löffler M, C Krill

  13. A Partial Exploration of the Potential Energy Surfaces of SCN and HSCN: Implications for the Enzyme-Mediated Detoxification of Cyanide

    DTIC Science & Technology

    2009-01-01

    its role in toxicology , Tox. Sci. 78 (2004) 185–188. [6] (a) B.H. Sorbo, Crystalline rhodanese. I. Purification and physicochemical exam- ination, Acta...the devel- opment of quantitative structure–activity relationships ( QSARs ). pKa-values of phenols and aromatic and aliphatic carboxylic acids, Chemosphere 19 (1989) 1595.

  14. The Metalloprotease Mpl Supports Listeria monocytogenes Dissemination through Resolution of Membrane Protrusions into Vacuoles

    PubMed Central

    Alvarez, Diego E.

    2016-01-01

    Listeria monocytogenes is an intracellular pathogen that disseminates within the intestinal epithelium through acquisition of actin-based motility and formation of plasma membrane protrusions that project into adjacent cells. The resolution of membrane protrusions into vacuoles from which the pathogen escapes results in bacterial spread from cell to cell. This dissemination process relies on the mlp-actA-plcB operon, which encodes ActA, a bacterial nucleation-promoting factor that mediates actin-based motility, and PlcB, a phospholipase that mediates vacuole escape. Here we investigated the role of the metalloprotease Mpl in the dissemination process. In agreement with previous findings showing that Mpl is required for PlcB activation, infection of epithelial cells with the ΔplcB or Δmpl strains resulted in the formation of small infection foci. As expected, the ΔplcB strain displayed a strong defect in vacuole escape. However, the Δmpl strain showed an unexpected defect in the resolution of protrusions into vacuoles, in addition to the expected but mild defect in vacuole escape. The Δmpl strain displayed increased levels of ActA on the bacterial surface in protrusions. We mapped an Mpl-dependent processing site in ActA between amino acid residues 207 to 238. Similar to the Δmpl strain, the ΔactA207–238 strain displayed increased levels of ActA on the bacterial surface in protrusions. Although the ΔactA207–238 strain displayed wild-type actin-based motility, it formed small infection foci and failed to resolve protrusions into vacuoles. We propose that, in addition to its role in PlcB processing and vacuole escape, the metalloprotease Mpl is required for ActA processing and protrusion resolution. PMID:27068088

  15. Proliferation of rat small hepatocytes requires follistatin expression.

    PubMed

    Ooe, Hidekazu; Chen, Qijie; Kon, Junko; Sasaki, Kazunori; Miyoshi, Hiroyuki; Ichinohe, Norihisa; Tanimizu, Naoki; Mitaka, Toshihiro

    2012-06-01

    Small hepatocytes (SHs) are a subpopulation of hepatocytes that have high growth potential in culture and can differentiate into mature hepatocytes (MHs). The activin (Act)/follistatin (Fst) system critically contributes to homeostasis of cell growth in the normal liver. ActA and ActB consist of two disulfide-linked Inhibin (Inh)β subunits, InhβA and InhβB, respectively. Fst binds to Act and blocks its bioactivity. In the present study we carried out the experiments to clarify how Fst regulates the proliferation of SHs. The gene expression was analyzed using DNA microarray analysis, reverse transcription-polymerase chain reaction (RT-PCR) and real-time PCR, and protein expression was examined by western blots, immunocytochemistry, and enzyme-linked immunosorbent assay. RT-PCR showed that Fst expression was high in SHs and low in MHs. Although the ActA expression was opposite to that of Fst, ActB expression was high in SHs and low in MHs and increased with time in culture. Fst protein was detected in the cytoplasm of SHs and secreted into the culture medium. ActB protein was also secreted into the medium. Although the exogenous administration of ActA and ActB apparently suppressed the proliferation of SHs, apoptosis of SHs was not induced by treatment with ActA or ActB. On the other hand, Fst treatment did not affect the colony formation of SHs but prevented the inhibitory effect of ActA. Neutralization by the anti-Fst antibody resulted in the suppression of DNA synthesis in SHs, and small hairpin RNA against Fst suppressed the expansion of SH colonies. In conclusion, Fst expression is necessary for the proliferation of SHs.

  16. Recognition of two classes of oligoproline sequences in profilin- mediated acceleration of actin-based Shigella motility

    PubMed Central

    1996-01-01

    The gram negative rod Shigella flexneri uses it surface protein IcsA to induce host cell actin assembly and to achieve intracellular motility. Yet, the IcsA protein lacks the oligoproline sequences found in ActA, the surface protein required for locomotion of the gram positive rod Listeria monocytogenes. Microinjection of a peptide matching the second ActA oligoproline repeat (FEFPPPPTDE) stops Listeria locomotion (Southwick, F.S., and D.L. Purich. 1994a. Proc. Natl. Acad. Sci. USA. 91:5168-5172), and submicromolar concentrations (intracellular concentration 80-800 nM) similarly arrest Shigella rocket-tail assembly and intracellular motility. Coinjection of a binary solution containing profilin and the ActA analogue increased the observed rates of intracellular motility by a factor of three (mean velocity 0.90 +/- 0.07 mu m/s, SD n=16 before injection vs 0.3 +/- 0.1 mu m/s, n=33 postinjection, intracellular concentration = 80 nM profilin plus 80 nM ActA analogue). Recent evidence suggests the ActA analogue may act by displacing the profilin-binding protein VASP (Pistor, S.C., T. Chakaborty, V. Walter, and J. Wehland. 1995. Curr. Biol. 5:517-525). At considerably higher intracellular concentrations (10 muM), the VASP oligoproline sequence (GPPPPP)3 thought to represent the profilin- binding site (Reinhard, M., K. Giehl, K. Abel, C. Haffner, T. Jarchau, V. Hoppe, B.M. Jockusch, and U. Walter. 1995. EMBO (Eur. Mol. Biol. Organ.) J. 14:1583-1589) also inhibited Shigella movement. A binary mixture of the VASP analogue and profilin (each 10 muM intracellular concentration) led to a doubling of Shigella intracellular migration velocity (0.09 +/- 0.06 mu m/s, n = 25 preinjection vs 0.18 +/- 0.10 mu m/s, n = 61 postinjection). Thus, the two structurally divergent bacteria, Listeria and Shigella, have adopted convergent mechanisms involving profilin recognition of VASP oligoproline sequences and VASP recognition of oligoproline sequences in ActA or an ActA-like host protein

  17. FOREWORD: Heterogenous nucleation and microstructure formation—a scale- and system-bridging approach Heterogenous nucleation and microstructure formation—a scale- and system-bridging approach

    NASA Astrophysics Data System (ADS)

    Emmerich, H.

    2009-11-01

    : Springer) [2] Mutaftschiev B 1993 Handbook on Crystal Growth ed D T J Hurle (Amsterdam: North-Holland) p 187 [3] Lacmann R and Schmidt P 1977 Current Topics in Materials Science ed E Kaldis and H J Scheel (Amsterdam: North-Holland) vol 2, pp 301-25 [4] Skripov V P 1977 Current Topics in Materials Scierce ed by E Kaldis and H J Scheel (Amsterdam: North-Holland) 327-78 [5] Chayen N E 1997 J. Appl. Crystallogr. 30 198 [6] Cho J and Thompson C V 1989 Appl. Phys. Lett. 54 2577 [7] Boettinger W J, Coriell S R, Greer A L, Karma A, Kurz W, Rappaz M, and Trivedi R 2000 Acta mater. 48 43 [8] www.spp1296.rwth-aachen.de [9] Volmer M and Weber A 1926 Z. Phys. Chemie. 119 227 [10] Becker R and Döring W 1935 Ann. Phys. 24 719 [11] Turnbull D and Fisher J C 1949 J. Chem. Phys. 17 71 [12] Oxtoby D W 1992 J. Phys.: Condens. Matter 4 7627 [13] Gránásy L and Iglói F 1997 J. Chem. Phys. 107 3634 [14] Gránásy L, Börzsönyi T, Pusztai T 2003 Interface and Transport Dynamics ed H Emmerich, B Nestler and M Schreckenberg (Berlin: Springer) p 190 [15] Emmerich H and Siquieri R 2005 Numerical Heat Transfer ed A Nowack and R A Bialecki [16] Gránásy L 1993 J. Non-Cryst. Solids 162 301 Dragnevski K I, Cochrane R F and Mullis A 2004 Mat. Sci. Eng. A 375-377 479 [17] Sood A K 1991 Solid State Physics 45 1

  18. Crystal structure of 3-methyl-pyridinium picrate: a triclinic polymorph.

    PubMed

    Gomathi, Jeganathan; Kalaivani, Doraisamyraja

    2015-10-01

    The title mol-ecular salt, C6H8N(+)·C6H2N3O7 (-) (systematic name: 3-methyl-pyridinium 2,4,6-tri-nitro-phenolate), crystallizes in the triclinic space group P-1. The crystal structure of the monoclinic polymorph (space group P21/n) has been reported [Stilinovic & Kaitner (2011 ▸). Cryst. Growth Des. 11, 4110-4119]. In the crystal, the anion and cation are linked via bifurcated N-H⋯(O,O) hydrogen bonds, enclosing an R 1 (2)(6) graph-set motif. These units are linked via C-H⋯O hydrogen bonds, forming a three-dimensional framework. Within the framework there are π-π inter-actions present, involving inversion-related picrate anions and inversion-related pyridinium cations, with inter-centroid distances of 3.7389 (14) and 3.560 (2) Å, respectively.

  19. A new crystal form of human histidine triad nucleotide-binding protein 1 (hHINT1) in complex with adenosine 5′-monophosphate at 1.38 Å resolution

    PubMed Central

    Dolot, Rafał; Ozga, Magdalena; Włodarczyk, Artur; Krakowiak, Agnieszka; Nawrot, Barbara

    2012-01-01

    Histidine triad nucleotide-binding protein 1 (HINT1) represents the most ancient and widespread branch of the histidine triad protein superfamily. HINT1 plays an important role in various biological processes and has been found in many species. Here, the structure of the human HINT1–adenosine 5′-monophosphate (AMP) complex at 1.38 Å resolution obtained from a new monoclinic crystal form is reported. The final structure has R cryst = 0.1207 (R free = 0.1615) and the model exhibits good stereochemical quality. Detailed analysis of the high-resolution data allowed the details of the protein structure to be updated in comparison to the previously published data. PMID:22869114

  20. A new crystal form of human histidine triad nucleotide-binding protein 1 (hHINT1) in complex with adenosine 5'-monophosphate at 1.38 Å resolution.

    PubMed

    Dolot, Rafał; Ozga, Magdalena; Włodarczyk, Artur; Krakowiak, Agnieszka; Nawrot, Barbara

    2012-08-01

    Histidine triad nucleotide-binding protein 1 (HINT1) represents the most ancient and widespread branch of the histidine triad protein superfamily. HINT1 plays an important role in various biological processes and has been found in many species. Here, the structure of the human HINT1-adenosine 5'-monophosphate (AMP) complex at 1.38 Å resolution obtained from a new monoclinic crystal form is reported. The final structure has R(cryst) = 0.1207 (R(free) = 0.1615) and the model exhibits good stereochemical quality. Detailed analysis of the high-resolution data allowed the details of the protein structure to be updated in comparison to the previously published data.