Acta Crystallographica Section D

Biological Crystallography

Volume 65, Part 3 (March 2009)


short communications



Acta Cryst. (2009). D65, 297-300    [ doi:10.1107/S0907444908044296 ]

Crystallographic model quality at a glance

L. Urzhumtseva, P. V. Afonine, P. D. Adams and A. Urzhumtsev

Abstract: A crystallographic macromolecular model is typically characterized by a list of quality criteria, such as R factors, deviations from ideal stereochemistry and average B factors, which are usually provided as tables in publications or in structural databases. In order to facilitate a quick model-quality evaluation, a graphical representation is proposed. Each key parameter such as R factor or bond-length deviation from `ideal values' is shown graphically as a point on a `ruler'. These rulers are plotted as a set of lines with the same origin, forming a hub and spokes. Different parts of the rulers are coloured differently to reflect the frequency (red for a low frequency, blue for a high frequency) with which the corresponding values are observed in a reference set of structures determined previously. The points for a given model marked on these lines are connected to form a polygon. A polygon that is strongly compressed or dilated along some axes reveals unusually low or high values of the corresponding characteristics. Polygon vertices in `red zones' indicate parameters which lie outside typical values.

Keywords: model quality; PDB; validation; refinement; PHENIX.

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