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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. Rfree decreases up to 1.30 Å. (b) Comparison of CC* and CCwork of refined models. (c) Both RMSDs of the coordinates and the ADPs (RMSDcoordinates and RMSDADP) 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 CCwork of the refined models. (f) Rgap 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 CCfree 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) Rgap 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.

IUCrJ
Volume 7| Part 4| July 2020| Pages 681-692
ISSN: 2052-2525
https://doi.org/10.1107/S2052252520005916