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Figure 1
The DPI values calculated for the whole of the PDB (as of 20 August 2013) using (2)[link] and plotted as a histogram of values. The most probable value is 0.15 Å, and thus the quite common display of distances and angles to two decimal places for non-bonded interactions such as ion pairs is an incorrect level of precision, from which misleading conclusions on structural chemistry will be made. Note that the histogram shows DPI values up to 1 Å and thus the appropriate representation of interaction distances in these cases should be only as integers and not real numbers with decimal places; thus, such cases, whether used for modelling or for protein-folding energetics derived from these coordinate files, must be treated with considerable caution.

IUCrJ
Volume 1| Part 1| January 2014| Pages 74-81
ISSN: 2052-2525
https://doi.org/10.1107/S2052252513031485