IUCr journals

Detection and correction of underassigned rotational symmetry prior to structure deposition

Acta Cryst. (2010). D66, 503–513 (doi.org/10.1107/S0907444910001502)

[Please report symmetry]

About 2% of X-ray structures in the Protein Data Bank fit into higher symmetry space groups. The extra symmetry can be imposed on these structures with very minimal atomic movements, bringing redundant subunits thought to be related by non-crystallographic symmetry into perfect alignment. Experimental success may rely on using the highest possible symmetry constraints for marginal cases where the interesting structural features are barely detectable. Atomic models can now be readily interconverted between groups and subgroups with the new validation program labelit.check_pdb_symmetry.

B. K. Poon, R. W. Grosse-Kunstleve, P. H. Zwart and N. K. Sauter