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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Journal ArticleDOI
Macrocyclic Receptor Exhibiting Unprecedented Selectivity for Light Lanthanides
Adrián Roca-Sabio,Marta Mato-Iglesias,David Esteban-Gómez,Éva Tóth,Andrés de Blas,Carlos Platas-Iglesias,Teresa Rodríguez-Blas +6 more
TL;DR: A new macrocyclic ligand, N,N'-bis[(6-carboxy-2-pyridil)methyl]-4,13-diaza-18-crown-6 (H(2)bp18c6), designed for complexation of lanthanide ions in aqueous solution is reported, indicating that a conformational change occurs around the middle of the lanthanides series.
Journal ArticleDOI
Structure, phonon properties, and order-disorder transition in the metal formate framework of [NH4][Mg(HCOO)3].
TL;DR: Analysis of the Raman data show that the rotational and translational motions of NH4(+) do not freeze completely at the phase transition but exhibit further slowing down below 255 K, and the motional freezing becomes nearly complete below 140 K.
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BTBPs versus BTPhens: Some Reasons for Their Differences in Properties Concerning the Partitioning of Minor Actinides and the Advantages of BTPhens
Frank W. Lewis,Laurence M. Harwood,Michael J. Hudson,Michael G. B. Drew,Véronique Hubscher-Bruder,Vladimira Videva,Françoise Arnaud-Neu,Karel Štamberg,Shyam Vyas +8 more
TL;DR: Two members of the tetradentate N-donor ligand families 6,6'-bis(1,2,4-triazin-3-yl)-2,2'-bipyridine (BTBP) and 2,9-bis( 1,2-4-Triazin)-1,10-phenanthroline (BTPhen) currently being developed for separating actinides from lanthanides have been studied.
Journal ArticleDOI
CO releasing properties and cytoprotective effect of cis-trans-[Re(II)(CO)2Br2L2]n complexes
TL;DR: Complex 2 and the cis-trans-[Re(II)(CO)(2)Br(2)(Im)(2)] adduct show a protective action against "ischemia-reperfusion" stress of neonatal rat ventricular cardiomyocytes in culture.
Journal ArticleDOI
Solvent-Induced Topological Diversity of Two Zn(II) Metal–Organic Frameworks and High Sensitivity in Recyclable Detection of Nitrobenzene
TL;DR: In this article, the solvent-induced topological diversity and different framework stabilities were studied in two Zn(II) metal-organic frameworks (MOFs), {[Zn(L)]·DMA}n (1) and [Zn[MeOH·0.5NMP]n (2) (H2L = 5-(4H-1,2,4-triazol-4-yl)isophthalic acid).
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).