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Updated: Sep 28, 2026

Microcrystallography of Protein Crystals and In Cellulo Diffraction
Published on: July 21, 2017
The crystallographic symmetry test for the correctness of a set of phases
P Tzamalis1, K Bethanis, A Hountas
1Physics Laboratory, Agricultural University of Athens, 75 Iera Odos Votanikos, Athens 118-55, Greece.
Abstract:
One of the most important problems in the application of direct methods for large structures is to establish reliable consistency criteria for the correctness of a phasing trial. The introduction in the twin variables method [Bethanis, Tzamalis, Hountas, Mishnev & Tsoucaris (2000). Acta Cryst. A56, 105-111] of a new criterion based on the crystallographic symmetry consists of testing the phase extension and refinement algorithm by deliberately sacrificing the space-group-symmetry information in the auxiliary variable set then using its gradual re-appearance as a criterion for correctness. In the present paper, the crystallographic symmetry test has been used in the implementation of the twin algorithm in two different ways: (i) as an overall test throughout the iterations that is likely to reflect the correctness of the phasing procedure for each one of the extension trials in a macromolecular phasing environment; (ii) as a convenient criterion to determine the optimum cycle for freeing the initial phases used by the algorithm for the phase-extension procedure.
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