From deep TLS validation to ensembles of atomic models built from elemental motions. Addenda and corrigendum

Abstract

Researcher feedback has indicated that in Urzhumtsev et al. [(2015) Acta Cryst. D71, 1668-1683] clarification of key parts of the algorithm for interpretation of TLS matrices in terms of elemental atomic motions and corresponding ensembles of atomic models is required. Also, it has been brought to the attention of the authors that the incorrect PDB code was reported for one of test models. These issues are addressed in this article.

Keywords: TLS matrices; TLS model; addenda and corrigendum; atomic displacement matrices; ensemble of atomic models; model validation.

Figure 1

Comparison of the matrices U _TLS calculated for an atomic model analytically (see the text for details) and the matrices calculated from the ensemble models (U _ensemble) as a function of the number of models generated. The mean relative difference between the elements of the two sets of matrices is defined as where the sums are calculated over all atoms and over all six elements of each pair of U matrices.