Literature DB >> 18156677

A short history of SHELX.

George M Sheldrick1.   

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.

Year:  2007        PMID: 18156677     DOI: 10.1107/S0108767307043930

Source DB:  PubMed          Journal:  Acta Crystallogr A        ISSN: 0108-7673            Impact factor:   2.290


  2000 in total

1.  Alternaria alternata allergen Alt a 1: a unique β-barrel protein dimer found exclusively in fungi.

Authors:  Maksymilian Chruszcz; Martin D Chapman; Tomasz Osinski; Robert Solberg; Matthew Demas; Przemyslaw J Porebski; Karolina A Majorek; Anna Pomés; Wladek Minor
Journal:  J Allergy Clin Immunol       Date:  2012-06-02       Impact factor: 10.793

2.  β-Nitro-5,10,15-tritolylcorroles.

Authors:  Manuela Stefanelli; Giuseppe Pomarico; Luca Tortora; Sara Nardis; Frank R Fronczek; Gregory T McCandless; Kevin M Smith; Machima Manowong; Yuanyuan Fang; Ping Chen; Karl M Kadish; Angela Rosa; Giampaolo Ricciardi; Roberto Paolesse
Journal:  Inorg Chem       Date:  2012-06-05       Impact factor: 5.165

3.  Intricacies of ligand coordination in tricarbonylchromium(0) complexes with ortho- and para-fluorobiphenyls.

Authors:  Ilia A Guzei; Lara C Spencer; Sondra C Buechel; Leah B Kaufmann; Curtis J Czerwinski
Journal:  Acta Crystallogr C Struct Chem       Date:  2017-07-27       Impact factor: 1.172

4.  Inositol 1,3,4,5,6-pentakisphosphate 2-kinase is a distant IPK member with a singular inositide binding site for axial 2-OH recognition.

Authors:  Beatriz González; Jose Ignacio Baños-Sanz; Maider Villate; Charles Alistair Brearley; Julia Sanz-Aparicio
Journal:  Proc Natl Acad Sci U S A       Date:  2010-05-07       Impact factor: 11.205

5.  Synthesis, characterization, and theoretical studies of metal complexes derived from the chiral tripyridyldiamine ligand Bn-CDPy3.

Authors:  Ahmed I Abouelatta; Jason A Sonk; Mirvat M Hammoud; Danielle M Zurcher; Joshua J McKamie; H Bernhard Schlegel; Jeremy J Kodanko
Journal:  Inorg Chem       Date:  2010-06-07       Impact factor: 5.165

6.  Synthesis of cyano-2,3-dihydropyrrolo[1,2-f]phenanthridine derivatives via a domino-Knoevenagel-cyclization.

Authors:  Ghasem Marandi; Malek T Maghsoodlou; Nourallah Hazeri; Sayyed M Habibi-Khorassani; Niloufar Akbarzadeh Torbati; Faramarz Rostami-Charati; Brian W Skelton; Mohamed Makha
Journal:  Mol Divers       Date:  2010-05-08       Impact factor: 2.943

7.  Nitrogen reduction and functionalization by a multimetallic uranium nitride complex.

Authors:  Marta Falcone; Lucile Chatelain; Rosario Scopelliti; Ivica Živković; Marinella Mazzanti
Journal:  Nature       Date:  2017-07-19       Impact factor: 49.962

8.  Ruthenium (II) and Iridium (III) Complexes of N-Heterocyclic Carbene and Pyridinol Derived Bidentate Chelates: Synthesis, Characterization, and Reactivity.

Authors:  Deidra L Gerlach; Sopheavy Siek; Dalton B Burks; Jamie M Tesh; Courtney R Thompson; Robert M Vasquez; Nicholas J White; Matthias Zeller; Douglas B Grotjahn; Elizabeth T Papish
Journal:  Inorganica Chim Acta       Date:  2017-07-01       Impact factor: 2.545

9.  Structure and transformation of bacteriophage A511 baseplate and tail upon infection of Listeria cells.

Authors:  Ricardo C Guerrero-Ferreira; Mario Hupfeld; Sergey Nazarov; Nicholas Mi Taylor; Mikhail M Shneider; Jagan M Obbineni; Martin J Loessner; Takashi Ishikawa; Jochen Klumpp; Petr G Leiman
Journal:  EMBO J       Date:  2019-01-02       Impact factor: 11.598

10.  N-terminal horseshoe conformation of DCC is functionally required for axon guidance and might be shared by other neural receptors.

Authors:  Qiang Chen; Xiaqin Sun; Xiao-hong Zhou; Jin-huan Liu; Jane Wu; Yan Zhang; Jia-huai Wang
Journal:  J Cell Sci       Date:  2012-10-04       Impact factor: 5.285

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