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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New mini- zincin structures provide a minimal scaffold for members of this metallopeptidase superfamily
Christine B Trame,Yuanyuan Chang,Herbert L. Axelrod,Ruth Y. Eberhardt,Ruth Y. Eberhardt,Penelope Coggill,Penelope Coggill,Marco Punta,Marco Punta,Neil D. Rawlings,Neil D. Rawlings +10 more
TL;DR: The Acel_2062 protein is structurally related to the zincins, and contains the minimum structural features of a member of this protein superfamily, and can be described as a “mini- zincin”.
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Three-dimensional rotation electron diffraction : software RED for automated data collection and data processing
TL;DR: Implementation of the RED software package for automated collection and processing of rotation electron diffraction data is described.
Journal ArticleDOI
Uncommon pyrazoyl-carboxyl bifunctional ligand-based microporous lanthanide systems: sorption and luminescent sensing properties
TL;DR: The luminescent investigations show that 1-Eu is an excellent MOF-based fluorescent probe, with high sensitivity, selectivity, and simple regeneration, for environmentally relevant Fe(3+) and Cr2O7(2-) ions.
Journal ArticleDOI
Structural insights into energy regulation of light-harvesting complex CP29 from spinach
Xiaowei Pan,Mei Li,Tao Wan,Longfei Wang,Chenjun Jia,Zhiqiang Hou,Xuelin Zhao,Jiping Zhang,Wenrui Chang +8 more
TL;DR: Two special clusters of pigment molecules, namely a615–a611–a612–Lut and Vio(Zea)–a603–a609, have been identified and might function as potential energy-quenching centers and as the exit or entrance in energy-transfer pathways.
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A fascinating multitasking Cu-MOF/rGO hybrid for high performance supercapacitors and highly sensitive and selective electrochemical nitrite sensors
TL;DR: In this article, a multitasking Cu-MOF/rGO hybrid, fabricated by simple ultra-sonication of slow diffusion driven Cu-MoF crystals with chemically synthesized reduced graphene oxide (rGO), was authenticated by single crystal X-ray studies.
References
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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.
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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.
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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).