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Figure 4
Contact restraints improve the search-model quality of β-strand-containing targets. Structural superposition of the (a) Rosetta (Cα r.m.s.d. 2.814 Å; ensemble contains two structures), (b) PconsC2-only (Cα r.m.s.d. 1.748 Å; 30 members) and (c) PconsC2+bbcontacts (Cα r.m.s.d. 1.760 Å; 15 members) search-model ensembles for 4-hydroxybenzoyl CoA thioesterase (PDB entry 1lo7). Examples are the highest scoring search models based on SHELXE CC score, with only (b) and (c) leading to successful structure solutions. Search models are shown as tubes and crystal structures as cartoons. (a) and (c) are 50% of the target sequence, while (b) is 55%. The colour scale illustrates the pairwise Cα r.m.s.d. between each search-model ensemble (represented by its first member) and the crystal structure, with blue representing the minimum Cα r.m.s.d. and red the maximum. Unaligned residues are coloured grey.

Volume 3| Part 4| July 2016| Pages 259-270
ISSN: 2052-2525