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![[Figure 12]](qe5008fig12mag.jpg)
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Figure 12
Comparison between the structural fold of X-ray and MD models of the free form of PR2 based on the intra-distances. (a) Matrix highlighting residue pairs (in blue) for which the intra-distance values in the X-ray model (PDB entry 1hsi) were excluded from the interval comprising 99% of values determined in the MD model set, denoted as ICMD. Only residues involved in at least one pair having a distance in PDB entry 1hsi excluded from ICMD were represented in the matrix. Magenta highlights regions where PDB entry 1hsi exhibited an outlier intra-distance compared with the MD models, i.e. having a lot of residues involved in pairs with a distance in PDB entry 1hsi excluded from ICMD. (b, c) Distribution of the d12B–17B and d50A–50B distances in the MD model set. Blue and orange lines correspond to the distance values computed on the X-ray and minimized models of PR2, respectively. (d) Illustration of distances d12B–17B and d50A–50B in PDB entry 1hsi (marine blue) and the MD model extracted at 150 ns (light blue). Regions colored in magenta correspond to regions with a lot of outlier distances in PDB entry 1hsi. |
![[Figure 12]](qe5008fig12.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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