A short history of SHELX
Reads0
Chats0
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
More filters
Journal ArticleDOI
Pro isomerization in MLL1 PHD3-bromo cassette connects H3K4me readout to CyP33 and HDAC-mediated repression.
Zhanxin Wang,Jikui Song,Thomas A. Milne,Gang Greg Wang,Haitao Li,C. David Allis,Dinshaw J. Patel +6 more
TL;DR: The results highlight the role of PHD3-Bromo cassette as a regulatory platform, orchestrating MLL1 binding of H3K4me3/2 marks and cyclophilin-mediated repression through HDAC recruitment.
Journal ArticleDOI
Structure of the plant photosystem I supercomplex at 2.6 Å resolution.
TL;DR: In this article, the crystal structure of plant PSI-LHCI at 2.6'A resolution is reported, which reveals the configuration of PsaK, a core subunit important for state transitions in plants, a conserved network of water molecules surrounding the electron transfer centres and an elaborate structure of lipids bridging PSI and its LHCI antenna.
Journal ArticleDOI
Hydrogen-bond directionality at the donor H atom—analysis of interaction energies and database statistics
TL;DR: In this paper, a thorough analysis has been performed on the effects of varying the angle at the donor hydrogen in hydrogen bonds using database studies and ab initio intermolecular interaction energy calculations.
Journal ArticleDOI
Synthesis and anticancer activity evaluation of 4-thiazolidinones containing benzothiazole moiety
Dmytro Havrylyuk,Ludmyla Mosula,Borys Zimenkovsky,Olexandr Vasylenko,Andrzej Gzella,Roman Lesyk +5 more
TL;DR: In vitro anticancer activity of the synthesized compounds was tested by the National Cancer Institute and two of them has revealed the antic cancer activity on leukemia, melanoma, lung, colon, CNS, ovarian, renal, prostate and breast cancers cell lines.
Journal ArticleDOI
Binding of dinitrogen to an iron–sulfur–carbon site
TL;DR: The results demonstrate that breaking an Fe–S bond is a chemically reasonable route to N2 binding in the FeMoco, and show structural and spectroscopic details for weakened N2 on a sulfur-rich iron site.
References
More filters
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).