Detection of translational noncrystallographic symmetry in Patterson functions

Author:

Caballero Iracema,Sammito Massimo D.,Afonine Pavel V.,Usón Isabel,Read Randy J.ORCID,McCoy Airlie J.

Abstract

Detection of translational noncrystallographic symmetry (TNCS) can be critical for success in crystallographic phasing, particularly when molecular-replacement models are poor or anomalous phasing information is weak. If the correct TNCS is detected then expected intensity factors for each reflection can be refined, so that the maximum-likelihood functions underlying molecular replacement and single-wavelength anomalous dispersion use appropriate structure-factor normalization and variance terms. Here, an analysis of a curated database of protein structures from the Protein Data Bank to investigate how TNCS manifests in the Patterson function is described. These studies informed an algorithm for the detection of TNCS, which includes a method for detecting the number of vectors involved in any commensurate modulation (the TNCS order). The algorithm generates a ranked list of possible TNCS associations in the asymmetric unit for exploration during structure solution.

Funder

Wellcome Trust

National Institutes of Health

U.S. Department of Energy

PHENIX Industrial Consortium

Ministerio de Economía y Competitividad

Generalitat de Catalunya

Horizon 2020 Framework Programme

Publisher

International Union of Crystallography (IUCr)

Subject

Structural Biology

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