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Figure 1
New examples of successful molecular replacement with Rosetta de novo models. (a)–(c) and (g)–(i) display correlations of Phaser translation-function Z score (TFZ) with model accuracy (the fraction of Cα atoms within 1 Å of the crystal structure). For each target, the displayed subsets are 200 randomly selected all-atom refined models (black) and 200 models with lowest energy from the 100 CPU-day low-resolution set (gray), from the 100 CPU-day all-atom refined set (magenta) and from the large-scale all-atom refined set (red). The solid line and dashed line display the mean TFZ scores and a cutoff value five standard deviations above the mean TFZ, respectively, in the randomly chosen models. Larger open circles indicate Phaser solutions with correct orientations in the unit cell (see text). (d)–(f) and (j)–(l) give overlays corresponding to each plot in (a)–(c) and (g)–(i), respectively, of the least accurate model that passes the TFZ cutoff value (red, partly transparent), nearly complete models built by ARP/wARP after molecular replacement (green) and the crystal structure (blue). In some cases, the modeled sequence did not include terminal segments present in the crystal structures [see red structures in (d)–(f) and (j)–(l)].

Journal logoBIOLOGICAL
ISSN: 1399-0047
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