New developments of the TWIN algorithm for phase extension and refinement in disordered supramolecular structures

A new development of the TWIN algorithm is described and used for phase extension/refinement in supramolecular complexes. A small number of phased reflections at low resolution are sufficient for the quasi‐automated determination of all atomic coordinates, including disordered atoms.

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Bibliographische Detailangaben
Veröffentlicht in:	Acta crystallographica. Section A, Foundations of crystallography Foundations of crystallography, 2000-11, Vol.56 (6), p.606-608
Hauptverfasser:	Bethanis, K., Tzamalis, P., Hountas, A., Tsoucaris, G., Kokkinou, A., Mentzafos, D.
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Condensed matter: structure, mechanical and thermal properties Crystallography, X-Ray - methods Exact sciences and technology Molecular Conformation phase refinement Physics Single-crystal and powder diffraction Structure of solids and liquids crystallography supramolecular structures X-ray diffraction and scattering
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Beschreibung
Zusammenfassung:	A new development of the TWIN algorithm is described and used for phase extension/refinement in supramolecular complexes. A small number of phased reflections at low resolution are sufficient for the quasi‐automated determination of all atomic coordinates, including disordered atoms.
ISSN:	0108-7673 1600-5724
DOI:	10.1107/S0108767300011314