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Figure 4
Top 1000 candidate structures for reassignment into a higher symmetry space group, ranked in increasing order of Δrsym. (a) The average displacement needed to bring Cα atoms into a perfect symmetrical arrangement (Δrsym, solid black line) is compared with the NCS-aligned displacements among alternate ASU models (ΔrASU, red dots) and freestanding chains (Δrchain, green dots), along with the estimated coordinate uncertainty for each structure (purple circles). (b) The maximal merging R factor for symmetry-equivalent reflections under the target space group for cases where observed intensities (Iobs) are available. PDB structures are only plotted here if Δrsym < 0.325 Å, if Rsymop (Iobs) < 0.25 and if Rsymop (Icalc) < 0.25 (Icalc data are shown in Table S1).

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ISSN: 2059-7983
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