Crystallography and Databases

Bruno, Ian J.; Gražulis, S.; Helliwell, John R.; Kabekkodu, S.; McMahon, Brian; Westbrook, John D.

doi:10.5334/dsj-2017-038

Cited by 34 publications

(23 citation statements)

References 47 publications

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“…The crystallographic data following the 2ϴ and d hkl of Al 2 O 3 .54 SiO 2 (44-0003), Cr 23 C 6 (35-0783) and SiC (42-1360) were taken from the JCPDS database [18] to verify the linear equations of x = (2sinϴ/λ) versus y =…”

Section: Resultsmentioning

confidence: 99%

Comprehensive Inspection on the Experimental Ferritic Stainless Steel by Means of Transmission Electron Microscopy and Neutron Diffraction Techniques

Parikin¹,

Dani²,

Iskandar³

et al. 2020

MST

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The field of physical metallurgy is one of the primary beacons that guide alloy developments for multipurpose materials such as the in-core structure materials for pressure vessel components and heat exchangers. The surface microstructure of new ferritic steel with significant local constituent materials was characterized by high resolution powder neutron diffractometer (HRPD) and transmission electron microscope (TEM), combined with the energy dispersive X-ray spectroscopy (EDX). The alloy contains73% Fe, 24% Cr, 2% Si, 0.8% Mn, and 0.1% Ni, in %wt. The charge materials were melted by the casting techniques. The neutron diffractograms obtained shows five dominant diffraction peaks at (110), (200), (211), and (220) reflection planes, which is a typical structure for a body centered tetragonal system. The pattern also included some unidentified peaks which were verified to be Al 2 O 3 .54SiO 2 , Cr 23 C 6 , and SiC crystals. A piece of alloy which taken from the middle of the ferritic ingots was also characterized by the HRPD; no unidentified peaks were observed. Results from the scanning transmission electron microscopy (STEM) combined with EDX analyses confirmed the neutron identified phase distributions. Also, oxides and carbides were observed to form mainly close to the surface of the steel. Cracks and pores which probably formed during the preparations were also identified close to the surface. Although the ferritic steel was successfully synthesized and characterized, some unidentified phases and defects could still be found in the produced ingots.

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Section: Resultsmentioning

confidence: 99%

Comprehensive Inspection on the Experimental Ferritic Stainless Steel by Means of Transmission Electron Microscopy and Neutron Diffraction Techniques

Parikin¹,

Dani²,

Iskandar³

et al. 2020

MST

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“…Other databases are available for powder diffraction, mineralogy, nucleic acids etc. and a detailed review is available describing these resources (Bruno et al, 2017). The data centres should be commended for abiding by the data principles of FAIR (findable, accessible, interoperable and reusable).…”

Section: Databases: Internal Validation and Peer Reviewmentioning

confidence: 99%

Why is interoperability between the two fields of chemical crystallography and protein crystallography so difficult?

Brink

Helliwell

2019

Int Union Crystallogr J

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The interoperability of chemical and biological crystallographic data is a key challenge to research and its application to pharmaceutical design. Research attempting to combine data from the two disciplines, small-molecule or chemical crystallography (CX) and macromolecular crystallography (MX), will face unique challenges including variations in terminology, software development, file format and databases which differ significantly from CX to MX. This perspective overview spans the two disciplines and originated from the investigation of protein binding to model radiopharmaceuticals. The opportunities of interlinked research while utilizing the two databases of the CSD (Cambridge Structural Database) and the PDB (Protein Data Bank) will be highlighted. The advantages of software that can handle multiple file formats and the circuitous route to convert organometallic small-molecule structural data for use in protein refinement software will be discussed. In addition some pointers to avoid being shipwrecked will be shared, such as the care which must be taken when interpreting data precision involving small molecules versus proteins.

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“…Data sharing in the crystallographic community has been achieved by the development of databases, some of which are summarized in a recent article by Bruno et al (2017). One of the first data resources to be established was the Powder Diffraction File by the International Centre for Diffraction Data Kabekkodu et al, 2002).…”

Section: Introductionmentioning

confidence: 99%

The data universe of structural biology

Berman

Vallat

Lawson

2020

Int Union Crystallogr J

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The Protein Data Bank (PDB) has grown from a small data resource for crystallographers to a worldwide resource serving structural biology. The history of the growth of the PDB and the role that the community has played in developing standards and policies are described. This article also illustrates how other biophysics communities are collaborating with the worldwide PDB to create a network of interoperating data resources. This network will expand the capabilities of structural biology and enable the determination and archiving of increasingly complex structures.

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Crystallography and Databases

Cited by 34 publications

References 47 publications

Comprehensive Inspection on the Experimental Ferritic Stainless Steel by Means of Transmission Electron Microscopy and Neutron Diffraction Techniques

Comprehensive Inspection on the Experimental Ferritic Stainless Steel by Means of Transmission Electron Microscopy and Neutron Diffraction Techniques

Why is interoperability between the two fields of chemical crystallography and protein crystallography so difficult?

The data universe of structural biology

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