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Crystal structure refinement : a crystallographer's guide to SHELXL
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TLDR
In this article, the authors used SHELXL to refine protein structures and cross-validate them with protein structure cross validation, using pseudo symmetry and twinning as two types of structure validation.Abstract:
1. SHELXL 2. Crystal Structure Refinement 3. Hydrogen Atoms 4. Atom Type Assignment 5. Disorder 6. Pseudo Symmetry 7. Twinning 8. Artefacts 9. Structure Validation 10. Protein Refinement with SHELXL 11. Protein Structure (Cross) Validation 12. General Remarksread more
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Journal ArticleDOI
A short history of SHELX
TL;DR: 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.
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SHELXT - Integrated space-group and crystal- structure determination
TL;DR: This work automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present.
Journal ArticleDOI
WinGX and ORTEP for Windows: an update
TL;DR: The WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of a CIF.
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ShelXle: a Qt graphical user interface for SHELXL
TL;DR: ShelXle is a user-friendly graphical user interface forSHELXL that combines an editor with syntax highlighting for SHELXL-associated files with an interactive graphical display for visualization of a three-dimensional structure.
Journal ArticleDOI
Synthesis and characterization of the pentazolate anion cyclo-N5ˉ in (N5)6(H3O)3(NH4)4Cl
TL;DR: The synthesis and characterization of the pentazolate anion stabilized in a (N5)6(H3O)3(NH4)4Cl salt and single-crystal x-ray diffraction analysis highlighted stabilization of the cyclo-N5ˉ ring by chloride, ammonium, and hydronium.