Figure 2.

Results from paired refinement for SIM (a)–(c), TL (d)–(f) and CDO (g)–(l). Note for bar charts showing the differences in the overall R values: for each incremental step of resolution for X→Y, the R values were calculated at resolution X. SIM: (a) differences in the overall R values; resolution shells with a width of 0.10 Å were added stepwise. R _free decreases up to 1.30 Å. (b) Comparison of CC* and CC_work of refined models. (c) Both RMSDs of the coordinates and the ADPs (RMSD_coordinates and RMSD_ADP) have a decreasing trend up to 1.3 Å resolution. TL: (d) differences in the overall R values; resolution shells with a width of 0.10 Å were added stepwise. (e) Comparison of CC* and CC_work of the refined models. (f) R _gap calculated using data up to 1.80 Å depending on the high-resolution cutoff; resolution shells with a width of 0.01 Å were added stepwise (a different PAIREF run, see the supporting information). CDO: (g) differences in the overall R values; resolution shells with a width of 0.10 Å were added stepwise. (h) Comparison of CC* and CC_free of the model refined at 1.42 Å, averaged over all of the 20 free sets. The standard error of the mean is shown in orange. (i) R _gap calculated using data up to 2.00 Å depending on the high-resolution cutoff; resolution shells with a width of 0.01 Å were added stepwise (a different PAIREF run, see the supporting information). (j) Differences in the overall R values averaged over all 20 free sets. The standard error of the mean is shown in orange. (k) and (l) Differences in the overall R values relating to all 20 free sets, refinements at 1.50 and 1.42 Å, respectively. The numbers with arrows in the legends indicate how many rises and falls were observed while using individual free reflection sets.