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- Title
Phasing via pure crystallographic least squares: an unexpected feature.
- Authors
Burla, Maria Cristina; Carrozzini, Benedetta; Cascarano, Giovanni Luca; Giacovazzo, Carmelo; Polidori, Giampiero
- Abstract
Crystallographic least-squares techniques, the main tool for crystal structure refinement of small and medium-size molecules, are for the first time used for ab initio phasing. It is shown that the chief obstacle to such use, the least-squares severe convergence limits, may be overcome by a multi-solution procedure able to progressively recognize and discard model atoms in false positions and to include in the current model new atoms sufficiently close to correct positions. The applications show that the least-squares procedure is able to solve many small structures without the use of important ancillary tools: e.g. no electrondensity map is calculated as a support for the least-squares procedure.
- Subjects
SMALL molecules; CRYSTAL structure; CRYSTALLOGRAPHY
- Publication
Acta Crystallographica. Section A, Foundations & Advances, 2018, Vol 74, Issue 2, p1
- ISSN
2053-2733
- Publication type
Article
- DOI
10.1107/S2053273318001407