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Figure 3
Ab initio model-derived search-model ensembles solve more coiled-coil targets than either single structures or ideal helices. (a) Overall successes with a single run of ensemble (green), single-structure (blue) or ideal polyalanine helix (purple) search models. A single structure, PDB entry 3h00 , solved with ideal helices that did not solve with a single run of ab initio prediction-derived search models. (b) Detailed breakdown of targets solved with ensembles, single structures and/or polyalanine helices. Red triangles, failures; filled blue circles, solved with each search model (ensemble, single structure and helices); empty blue circles, solved with one or more of the above; blue circle with a cross, only solved with the single-structure run (PDB entry 4dzk ); purple circles, solved with a re-run of the ensemble (PDB entries 1mi7 , 2bez , 2q5u , 2zzo , 3h00 , 3h7z , 3tyy , 3u1a and 3u1c ); purple square, manual inspection indicated success (PDB entries 3bas and 3cvf ).

IUCrJ
Volume 2| Part 2| February 2015| Pages 198-206
ISSN: 2052-2525
doi:10.1107/S2052252515002080