The phantom derivative method when a structure model is available: about its theoretical basis

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Abstract

This study clarifies why, in the phantom derivative (PhD) approach, randomly created structures can help in refining phases obtained by other methods. For this purpose the joint probability distribution of target, model, ancil and phantom derivative structure factors and its conditional distributions have been studied. Since PhD may use n phantom derivatives, with n >= 1, a more general distribution taking into account all the ancil and derivative structure factors has been considered, from which the conditional distribution of the target phase has been derived. The corresponding conclusive formula contains two components. The first is the classical Srinivasan & Ramachandran term, relating the phases of the target structure with the model phases. The second arises from the combination of two correlations: that between model and derivative (the first is a component of the second) and that between derivative and target. The second component mathematically codifies the information on the target phase arising from model and derivative electron-density maps. The result is new, and explains why a random structure, uncorrelated with the target structure, adds useful information on the target phases, provided a model structure is known. Some experimental tests aimed at checking if the second component really provides information on phi (the target phase) were performed; the favourable results confirm the correctness of the theoretical calculations and of the corresponding analysis.

Autore Pugliese

Tutti gli autori

  • Burla M.C.; Cascarano G.L.; Giacovazzo C.; Polidori G.

Titolo volume/Rivista

Acta crystallographica. Section A, Crystal physics, diffraction, theoretical and general crystallography

Anno di pubblicazione

2017

ISSN

1600-8596

ISBN

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Numero di citazioni Wos

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Settori ERC

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Codici ASJC

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