Table 1. The fraction of PDB ligands classified as outliers by the LLDF and RSCC ‘rule of thumb’ criteria.

Analysis of 589 965 ligands in PDB entries, determined by X-ray crystallography and released up to 28 June 2017, where the wwPDB validation report includes values for both LLDF and RSCC. For further details, see the Supporting Information.

	All	RSCC < 0.8 ‘poor’	0.8 < RSCC < 0.95 ‘ok’	0.95 < RSCC ‘very good fit’
All	100%	11.3%	44.9%	43.8%
LLDF > 2 ‘outlier’	34.2%	8.4%	19.8%	6.0%
LLDF < 2 ‘OK’	65.8%	2.9%	25.2%	37.8%
Fraction LLDF ‘outlier’/‘OK’	0.34/0.66	0.74/0.26	0.44/0.56	0.14/0.86