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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Atomically precise organomimetic cluster nanomolecules assembled via perfluoroaryl-thiol SNAr chemistry
Elaine A. Qian,Alex I. Wixtrom,Jonathan C. Axtell,Azin Saebi,Dahee Jung,Pavel Rehak,Yanxiao Han,Elamar Hakim Moully,Daniel Mosallaei,Sylvia Chow,Marco S. Messina,Jing Yang Wang,A. Timothy Royappa,Arnold L. Rheingold,Heather D. Maynard,Petr Král,Alexander M. Spokoyny +16 more
TL;DR: A new approach to form atomically precise and highly tunable hybrid nanomolecules with well-defined three-dimensionality is reported, which allows the rapid generation of precise molecular assemblies for investigating multivalent interactions.
Journal ArticleDOI
Structural basis of inhibition of Mycobacterium tuberculosis DprE1 by benzothiazinone inhibitors
Sarah M. Batt,Talat Jabeen,Veemal Bhowruth,Lee Quill,Peter A. Lund,Lothar Eggeling,Luke J. Alderwick,Klaus Fütterer,Gurdyal S. Besra +8 more
TL;DR: The crystal structure of the BTZ target, FAD-containing oxidoreductase Mycobacterium tuberculosis DprE1, is reported, which shows considerable levels of structural flexibility of two surface loops that seem to govern accessibility of the active site and demonstrates that binding of BTZ-class inhibitors to DPRE1 is not strictly dependent on formation of the covalent link to Cys387.
Journal ArticleDOI
Protein encapsulation within synthetic molecular hosts
Daishi Fujita,Kosuke Suzuki,Sota Sato,Maho Yagi-Utsumi,Maho Yagi-Utsumi,Yoshiki Yamaguchi,Nobuhiro Mizuno,Takashi Kumasaka,Masaki Takata,Masanori Noda,Susumu Uchiyama,Koichi Kato,Koichi Kato,Makoto Fujita +13 more
TL;DR: The encapsulation of a small protein, ubiquitin, within giant coordination cages self-assembled around the protein-encapsulated structure could be analysed by NMR spectroscopy, ultracentrifugation and X-ray crystallography.
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Recognition of modification status on a histone H3 tail by linked histone reader modules of the epigenetic regulator UHRF1
Kyohei Arita,Shin Isogai,Takashi Oda,Motoko Unoki,Kazuya Sugita,Naotaka Sekiyama,Keiko Kuwata,Ryuji Hamamoto,Hidehito Tochio,Mamoru Sato,Mariko Ariyoshi,Masahiro Shirakawa +11 more
TL;DR: The structure reveals that the intermodule linker plays an essential role in the formation of a histone H3–binding hole between the reader modules by making extended contacts with the tandem tudor domain, implying that the linker region plays a role as a functional switch of UHRF1 involved in multiple regulatory pathways such as maintenance of DNA methylation and transcriptional repression.
Journal ArticleDOI
Salt or Cocrystal? A New Series of Crystal Structures Formed from Simple Pyridines and Carboxylic Acids
TL;DR: In this article, the two-component crystal structures of pyridine and 4-dimethylaminopyridine with maleic, fumaric, phthalic, isophthalic or terephthalic acids were characterized by X-ray diffraction.
References
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