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The estimation of three-phase invariants when anomalous scatterers are present: the limits

The estimation of three-phase invariants when anomalous scatterers are present: the limits The probabilistic formula provided by Hauptman and Giacovazzo for estimating three-phase invariants when anomalous scatterers are present is revisited. Its main defects are: (a) it is absolutely resistant to any attempt at interpreting it in terms of parameters accessible via the experiment; (b) its calculation is time consuming and requires computing resources. A distribution based on interpretable estimates of the parameters is proposed. The role of the old and the new expressions in the single-wavelength anomalous diffraction (SAD) techniques is discussed, and compared with the role of analogous formulas estimating triplet invariants from isomorphous diffraction data. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section A: Foundations of Crystallography International Union of Crystallography

The estimation of three-phase invariants when anomalous scatterers are present: the limits

The estimation of three-phase invariants when anomalous scatterers are present: the limits


Abstract

The probabilistic formula provided by Hauptman and Giacovazzo for estimating three-phase invariants when anomalous scatterers are present is revisited. Its main defects are: (a) it is absolutely resistant to any attempt at interpreting it in terms of parameters accessible via the experiment; (b) its calculation is time consuming and requires computing resources. A distribution based on interpretable estimates of the parameters is proposed. The role of the old and the new expressions in the single-wavelength anomalous diffraction (SAD) techniques is discussed, and compared with the role of analogous formulas estimating triplet invariants from isomorphous diffraction data.

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References (12)

Publisher
International Union of Crystallography
Copyright
Copyright (c) 2003 International Union of Crystallography
Subject
phase invariants, anomalous scattering
ISSN
0108-7673
eISSN
1600-5724
DOI
10.1107/S0108767303021329
Publisher site
See Article on Publisher Site

Abstract

The probabilistic formula provided by Hauptman and Giacovazzo for estimating three-phase invariants when anomalous scatterers are present is revisited. Its main defects are: (a) it is absolutely resistant to any attempt at interpreting it in terms of parameters accessible via the experiment; (b) its calculation is time consuming and requires computing resources. A distribution based on interpretable estimates of the parameters is proposed. The role of the old and the new expressions in the single-wavelength anomalous diffraction (SAD) techniques is discussed, and compared with the role of analogous formulas estimating triplet invariants from isomorphous diffraction data.

Journal

Acta Crystallographica Section A: Foundations of CrystallographyInternational Union of Crystallography

Published: Oct 28, 2003

Keywords: phase invariants; anomalous scattering.

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