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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Simultaneous bridge-localized and mixed-valence character in diruthenium radical cations featuring diethynylaromatic bridging ligands.
Mark A. Fox,Boris Le Guennic,Boris Le Guennic,Rachel L. Roberts,Daniel A. Brue,Dmitry S. Yufit,Judith A. K. Howard,Gabriele Manca,Jean-François Halet,František Hartl,Paul J. Low +10 more
TL;DR: A combination of UV-vis-NIR and IR spectroelectrochemical methods and density functional theory (DFT) have been used to demonstrate that one-electron oxidation of compounds yields solutions containing radical cations that exhibit characteristics of both oxidation of the diethynylaromatic portion of the bridge, and a mixed-valence state.
Journal ArticleDOI
Ultrastable atomically precise chiral silver clusters with more than 95% quantum efficiency
Zhen Han,Xi-Yan Dong,Peng Luo,Si Li,Zhao-Yang Wang,Shuang-Quan Zang,Thomas C. W. Mak,Thomas C. W. Mak +7 more
TL;DR: Enantiomers of an octahedral Ag6 cluster prepared via one-step synthesis using designed chiral ligands at ambient temperature are reported, revealing that thermally activated delayed fluorescence is responsible for the high PLQY, which combines chirality in excited states to generate strong circularly polarized luminescence.
Journal ArticleDOI
CO2 and Formate Complexes of Phosphine/Borane Frustrated Lewis Pairs
Ilona Peuser,Ilona Peuser,Rebecca C. Neu,Rebecca C. Neu,Xiaoxi Zhao,Matthias Ulrich,Birgitta Schirmer,Jens Tannert,Gerald Kehr,Roland Fröhlich,Stefan Grimme,Gerhard Erker,Douglas W. Stephan +12 more
TL;DR: The reaction of a solution of B(C6F4H)3 and either iPr3P or tBu3P with CO2 afforded the species R3P(CO2)B(C 6F4h)3 (R=iPr (1), tBu (2)).
Journal ArticleDOI
An intrinsically disordered peptide from ebola virus VP35 controls viral RNA synthesis by modulating nucleoprotein-RNA interactions
Daisy W. Leung,Dominika Borek,Priya Luthra,Jennifer M. Binning,Manu Anantpadma,Gai Liu,Ian B. Harvey,Zhaoming Su,Ariel C. Endlich-Frazier,Juanli Pan,Reed S. Shabman,Wah Chiu,Robert A. Davey,Zbyszek Otwinowski,Christopher F. Basler,Gaya K. Amarasinghe +15 more
TL;DR: The structure of the NPBP/ΔNPNTD complex, solved to 3.7 Å resolution, reveals how NPBP peptide occludes a large surface area that is important for NP-NP and NP-RNA interactions and for viral RNA synthesis.
Journal ArticleDOI
High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis
Rebecca L. Greenaway,Valentina Santolini,Michael J. Bennison,Ben M. Alston,Chloe J. Pugh,Marc A. Little,Marcin Miklitz,E. G. B. Eden-Rump,Rob Clowes,A. Shakil,H. J. Cuthbertson,H. Armstrong,Michael E. Briggs,Kim E. Jelfs,Andrew I. Cooper +14 more
TL;DR: Computational screening with high-throughput robotic synthesis is combined to create a hybrid discovery workflow for discovering new organic cage molecules, and by extension, other supramolecular systems that form cleanly in one-pot syntheses.
References
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Journal ArticleDOI
Coot: model-building tools for molecular graphics.
Paul Emsley,Kevin Cowtan +1 more
TL;DR: CCP4mg is a project that aims to provide a general-purpose tool for structural biologists, providing tools for X-ray structure solution, structure comparison and analysis, and publication-quality graphics.
Journal ArticleDOI
Phase annealing in SHELX-90: direct methods for larger structures
TL;DR: In this article, a phase annealing method, related to the simulated-annealing approach in other optimization problems, is proposed and it is shown that it can result in an improvement of up to an order of magnitude in the chances of solving large structures at atomic resolution.
Journal ArticleDOI
On enantiomorph‐polarity estimation
TL;DR: In this article, the behaviour of the Rogers's η parameter for enantiomorph-polarity estimation is examined theoretically and experimentally on simulated intensity data for seven well-assorted compounds.
Journal ArticleDOI
Structure validation by Calpha geometry: phi,psi and Cbeta deviation.
Simon C. Lovell,Ian W. Davis,W. Bryan Arendall,Paul I.W. de Bakker,J. Michael Word,Michael G. Prisant,Jane S. Richardson,David S. Richardson +7 more
TL;DR: Geometrical validation around the Cα is described, with a new Cβ measure and updated Ramachandran plot, and Favored and allowed ϕ,ψ regions are also defined for Pro, pre‐Pro, and Gly (important because Gly ϕ‐ψ angles are more permissive but less accurately determined).