A short history of SHELX
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TLDR
This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.Abstract:
An account is given of the development of the SHELX system of computer programs from SHELX-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in SHELX, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long. SHELXL is the most widely used program for small-molecule refinement and SHELXS and SHELXD are often employed for structure solution despite the availability of objectively superior programs. SHELXL also finds a niche for the refinement of macromolecules against high-resolution or twinned data; SHELXPRO acts as an interface for macromolecular applications. SHELXC, SHELXD and SHELXE are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for high-throughput phasing. This paper could serve as a general literature citation when one or more of the open-source SHELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.read more
Citations
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Synthesis and molecular structure of arene ruthenium(II) benzhydrazone complexes: impact of substitution at the chelating ligand and arene moiety on antiproliferative activity
TL;DR: The results of Western blot analyses suggest that complexes 3 and 6 accumulate preferentially in the mitochondria of MDA-MB-231 cells and induce apoptosis via mitochondrial pathways by up-regulating p53 and Bax, and down- Regulating Bcl-2.
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Beyond Clusters: Supramolecular Networks Self-Assembled from Nanosized Silver Clusters and Inorganic Anions.
TL;DR: 2 is the first interpenetrated 3D MOF constructed from silver clusters, demonstrating the dual role of the anions, which not only internally act as anion templates to induce the formation of silver thiolate clusters but also externally extend the cluster units into the rigid networks.
Journal ArticleDOI
Structural Basis of Substrate Conversion in a New Aromatic Peroxygenase: CYTOCHROME P450 FUNCTIONALITY WITH BENEFITS *
Klaus Piontek,Eric Strittmatter,René Ullrich,Glenn Gröbe,Marek J. Pecyna,Martin Kluge,Katrin Scheibner,Martin Hofrichter,Dietmar A. Plattner +8 more
TL;DR: The first two crystal structures of a heavily glycosylated fungal aromatic peroxygenase (AaeAPO) reveal different pH-dependent ligand binding modes, illustrating the way the enzyme oxygenates polycyclic aromatic hydrocarbons.
Journal ArticleDOI
A Burkholderia pseudomallei toxin inhibits helicase activity of translation factor eIF4A.
Abimael Cruz-Migoni,Guillaume M. Hautbergue,Peter J. Artymiuk,Patrick J. Baker,Monika Bokori-Brown,Chung Te Chang,Mark J. Dickman,Angela E. Essex-Lopresti,Sarah V. Harding,Nor Muhammad Mahadi,Laura E. Marshall,George W. Mobbs,Rahmah Mohamed,Sheila Nathan,Sarah A. Ngugi,Catherine Ong,Wen Fong Ooi,Lynda J. Partridge,Helen L. Phillips,M. Firdaus Raih,Sergei Ruzheinikov,Mitali Sarkar-Tyson,Svetlana E. Sedelnikova,Sophie J. Smither,Patrick Tan,Richard W. Titball,Stuart A. Wilson,David W. Rice +27 more
TL;DR: The structure of BPSL1549, a protein of unknown function from Burkholderia pseudomallei, reveals a similarity to Escherichia coli cytotoxic necrotizing factor 1.
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Synthesis, Structure, DNA/Protein Binding, and Anticancer Activity of Some Half-Sandwich Cyclometalated Rh(III) and Ir(III) Complexes
Sujay Mukhopadhyay,Rakesh Kumar Gupta,Rajendra Prasad Paitandi,Nishant Kumar Rana,Gunjan Sharma,Biplob Koch,Love Karan Rana,Maninder Singh Hundal,Daya Shankar Pandey +8 more
TL;DR: The Schiff base ligands benzylidene(4-tert-butylphenyl)amine 4-methyl ester (L1), (4-nitrobenzylidenes)(4-TERT-phenyl)-amine (L2), and 4-cyanobenzylideni(4tertbutyl phenyl)amines (L3) have been synthesized as discussed by the authors.
References
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