Crystallography Reviews最新文献

{"title":"Crystallography of the past and in the future","authors":"A. Liljas","doi":"10.1080/0889311X.2020.1758076","DOIUrl":"https://doi.org/10.1080/0889311X.2020.1758076","url":null,"abstract":"ABSTRACT This paper is partly a summary of the book ‘From a grain of salt to the ribosome’ [1], with extension on some points. Sometimes the developments in science may be very rapid and not fully appreciated at all corners of the scientific society. Harry Clary Jones was a well-known chemist at Johns Hopkins University at the turn of the previous century. He had, in his earlier days, spent time in the laboratories of Wilhelm Ostwald in Leipzig, Svante Arrhenius in Stockholm and Jacobus van’t Hoff in Amsterdam. He wrote many papers and twelve books. In 1913 he claimed in a book [2]: We do not know the formula of rock salt, or of ice; and we have no reliable means of finding out these simplest matters about solids. Our ignorance of solids is very nearly complete. It is evident that he was unaware of the very recent developments and the revolution in chemistry that had just taken place with the birth of X-ray crystallography.","PeriodicalId":54385,"journal":{"name":"Crystallography Reviews","volume":"26 1","pages":"101 - 112"},"PeriodicalIF":3.0,"publicationDate":"2020-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/0889311X.2020.1758076","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41785362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Predictive association of metal–organic systems in the solid-state: the molecular electrostatic potential based approach","authors":"M. Đaković","doi":"10.1080/0889311X.2020.1731803","DOIUrl":"https://doi.org/10.1080/0889311X.2020.1731803","url":null,"abstract":"Designing crystalline solids with improved properties or performances remains a challenging task, despite great strides that have been made within the field of crystal engineering since its birth several decades ago. Herein, we are bringing examples that illustrate recent successes in taking supramolecular synthetic guidelines from the organic crystal engineering and adjusting those to metal-containing systems, particularly to the lower-dimensional ones. The versatility of calculated molecular electrostatic potential (MEP) as a new crystal engineering tool is demonstrated.","PeriodicalId":54385,"journal":{"name":"Crystallography Reviews","volume":"26 1","pages":"100 - 69"},"PeriodicalIF":3.0,"publicationDate":"2020-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/0889311X.2020.1731803","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44411316","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Statement issued on ‘metrics for crystallographic diffraction- and fit-data: a review of existing ones and the need for new ones’ from Julian Henn","authors":"L. Krause, Benedikt Niepoetter, C. Schürmann, D. Stalke, R. Herbst‐Irmer","doi":"10.1080/0889311X.2019.1653518","DOIUrl":"https://doi.org/10.1080/0889311X.2019.1653518","url":null,"abstract":"In his preceding review ‘Metrics for crystallographic diffractionand fit-data: a review of existing ones and the need for new ones’ Julian Henn (JH) calls for the need to address problems with σ (Io)s. To corroborate this need he refers in chapter 6 mainly back to two of our examples published recently. He presents them not as the intended bench-mark investigation to avoid overfitting in charge density models but as failed case studies [ref 18 in JH’s review]. Clearly we agree with JH that there are problems with σ (Io)s. As much as we appreciate his overarching aim to improve X-ray structure analyses, we nevertheless feel the need to respond to some of the accuses.","PeriodicalId":54385,"journal":{"name":"Crystallography Reviews","volume":"26 1","pages":"56 - 57"},"PeriodicalIF":3.0,"publicationDate":"2020-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/0889311X.2019.1653518","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45671970","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Definitive Hitchhiker's Guide to Pathological Macromolecular Crystals Editorial for Crystallography Reviews, Issue 1 of 2020","authors":"P. Bombicz","doi":"10.1080/0889311x.2020.1714861","DOIUrl":"https://doi.org/10.1080/0889311x.2020.1714861","url":null,"abstract":"As the authors say, they give a ‘The Definitive Hitchhiker’s Guide to Pathological Macromolecular Crystals’ in their tutorial review article ‘Characterizing pathological imperfections in macromolecular crystals: lattice disorders and modulations’ by Jeffrey J. Lovelace andGloria E.O. Borgstahl fromTheEppley Institute forResearch inCancer andAlliedDiseases,University ofNebraskaMedical Center,Omaha,USA. Fourmain categories of pathological crystals are described from the easiest to themost difficult: rotational order/disorder (ROD), layer translocation defect (LTD), translational non-crystallographic symmetry (tNCS) and modulation. The paper provides an easy to follow experimental pathway to solve each malady, the descriptions of crystal issues are given, the symptoms and ways of solution are detailed. The review article ‘Introduction to crystallographic refinement of macromolecular atomic models’ by Alexandre G. Urzhumtsev from the IGBMC, CNRS-INSERM Illkirch andUniversité de Lorraine, Nancy, France andVladimir Y. Lunin fromKeldysh Institute of Applied Mathematics of Russian Academy of Sciences, Moscow, Russia [1] is now accomplished with an addendum by the authors. The review section ‘5.8.2 Subatomic resolution’ is completedwith some historical details, especially with a reference of a forgotten article by Rosalind Franklin in Nature [2]. Franklin showed in 1950 the impact of bond electrons on structure factors, moreover she modelled their contribution as that from point scatterers at the middle of bonds. This was the first attempt on modelling of deformation density. A Statement by Dietmar Stalke, Regine Herbst-Irmer and their co-workers from the Institute for Inorganic Chemistry, University Göttingen, Germany is issued on the review ‘Metrics for crystallographic diffractionand fit-data: a reviewof existing ones and the need for new ones’ from Julian Henn [3] as he refers two of their examples as case studies. The overall aim is to improve X-ray structure analyses, addressing issues with σ (Io)s, as well as to avoid overfitting in charge densitymodels. The community of Crystallographers is aware of the need for improvement in hardware and software and the upcoming developments towards data quality need to be discussed. The book ‘Data analytics for protein crystallization’ edited by Marc L. Pusey and Ramazan SavaşAygűn in 2017 is part of theComputational Biology series of Springer International Publishing AG. It was reviewed by Ivana Kuta Smatanova from the University of South Bohemia, Czech Republik. Successful crystallization of biological macromolecules depends on the purification process and the crystallization methodology; on the balance of the large number of variables in solution composition and final purity of the protein are critical. The book provides a mathematical-physical interpretation of crystallization, with an improved theoretical insight into the processes of nucleation and crystal growth.","PeriodicalId":54385,"journal":{"name":"Crystallography Reviews","volume":"26 1","pages":"1 - 2"},"PeriodicalIF":3.0,"publicationDate":"2020-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/0889311x.2020.1714861","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48087859","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Introduction to crystallographic refinement of macromolecular atomic models. Addendum","authors":"A. Urzhumtsev, V. Lunin","doi":"10.1080/0889311X.2019.1698032","DOIUrl":"https://doi.org/10.1080/0889311X.2019.1698032","url":null,"abstract":"The first attempt at modelling of deformation density was in 1950 when R. Franklin published her observation of the influence of the bonding effects on the intensities of structure factors and suggested to describe the deformation density by point scatterers at the C–C bonds.","PeriodicalId":54385,"journal":{"name":"Crystallography Reviews","volume":"26 1","pages":"51 - 55"},"PeriodicalIF":3.0,"publicationDate":"2020-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/0889311X.2019.1698032","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44540313","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Characterizing pathological imperfections in macromolecular crystals: lattice disorders and modulations.","authors":"Jeffrey J Lovelace, Gloria E O Borgstahl","doi":"10.1080/0889311x.2019.1692341","DOIUrl":"https://doi.org/10.1080/0889311x.2019.1692341","url":null,"abstract":"","PeriodicalId":54385,"journal":{"name":"Crystallography Reviews","volume":"26 1","pages":"3-50"},"PeriodicalIF":3.0,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/0889311x.2019.1692341","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"38478672","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solid-state properties of pharmaceutical materials","authors":"A. Altomare","doi":"10.1080/0889311X.2019.1698555","DOIUrl":"https://doi.org/10.1080/0889311X.2019.1698555","url":null,"abstract":"This book offers an exhaustive analysis of the relationships between solid-state chemistry and the processes of drug design and development. The aim of clarifying how fundamental the knowledge is o...","PeriodicalId":54385,"journal":{"name":"Crystallography Reviews","volume":"26 1","pages":"115 - 116"},"PeriodicalIF":3.0,"publicationDate":"2019-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/0889311X.2019.1698555","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47470492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Data analytics for protein crystallization","authors":"I. Smatanova","doi":"10.1080/0889311X.2019.1691174","DOIUrl":"https://doi.org/10.1080/0889311X.2019.1691174","url":null,"abstract":"","PeriodicalId":54385,"journal":{"name":"Crystallography Reviews","volume":"26 1","pages":"58 - 61"},"PeriodicalIF":3.0,"publicationDate":"2019-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/0889311X.2019.1691174","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47274506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Rhubarb connection and other revelations: the everyday world of metal ions","authors":"C. Pretorius","doi":"10.1080/0889311X.2019.1687459","DOIUrl":"https://doi.org/10.1080/0889311X.2019.1687459","url":null,"abstract":"This book joins a host of other titles such as Napoleon’s buttons, The Disappearing Spoon and The Poisoner’s Handbook in exploring the rich and interesting history of some of the most common elemen...","PeriodicalId":54385,"journal":{"name":"Crystallography Reviews","volume":"26 1","pages":"65 - 66"},"PeriodicalIF":3.0,"publicationDate":"2019-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/0889311X.2019.1687459","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49290223","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unravelling the double helix: the lost heroes of DNA","authors":"W. Fuller","doi":"10.1080/0889311X.2019.1683732","DOIUrl":"https://doi.org/10.1080/0889311X.2019.1683732","url":null,"abstract":"","PeriodicalId":54385,"journal":{"name":"Crystallography Reviews","volume":"26 1","pages":"61 - 64"},"PeriodicalIF":3.0,"publicationDate":"2019-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/0889311X.2019.1683732","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41528393","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}