Figure 11
The difference in the free Rmeas determined using all reflections and using a subset of reflections [ΔRfree = free Rmeas − free Rmeas(all)] plotted against the minimum number of groups (top) and the number of reflections in the subset (bottom) for (a, d) single-sweep data sets, (b, e) multiple-sweep data sets and (c, f) a multi-crystal data set. For single sweeps a random group selection is used, whereas for multiple-sweep and multi-crystal data a random (R) and a quasi-random (QR) algorithm are tested. Based on the observed trends, two criteria were chosen for the reflection subset to be used for scaling-model optimization: it must contain at least 2000 groups and 50 000 reflections, as indicated by the vertical dashed lines. |