Figure 2
Map–model fit properties validate the newly built rotamers. (a) Comparison of side-chain rotamer occupancy and the lowest atomic real-space correlation coefficient (RSCC; considering non-H atoms), where the vertical gray dotted line is atom RSCC = 0.7 (which represents the cutoff suggested by MolProbity) and the horizontal gray dotted line is occupancy = 0.25. (b) Comparison of side-chain rotamer occupancy with the median side-chain atom RSCC, where the vertical gray dotted line is RSCC = 0.8 (confident modeling; Burley et al., 2022) and the horizontal gray dotted line is occupancy = 0.25. (c, d) The relationship between (c) rotamer occupancy or (d) Oγ Bnorm and the relative electron-density peak area of serine rotamers. To calculate the relative peak area, peaks from Ringer plots were integrated and normalized across peaks of the same residue. Data were fitted to a linear regression model, where r is the Pearson correlation coefficient. |