Extended Data Fig. 6: Three clusters of conformations—straight, twisted and folded—are observed in ZnGGH structures, with the ‘straight’ cluster divided into four subgroups.
From: Chemical control of structure and guest uptake by a conformationally mobile porous material
a, We applied dPCA to the linker conformations of the nine experimentally observed ZnGGH structures, grouping them into three clusters: straight, twisted and folded (Fig. 4a). As identified by dPCA, the main variance in linker conformation comes from the torsions φ2 of histidine and ω of Gly–His (contributing to the first principal component, PC1) as well as torsions φ1 and ψ of the central glycine (contributing to the second principal component, PC2). b, The straight cluster is the most populated, containing six different conformations. dPCA applied to these six conformations shows that they further separate into four subgroups (Fig. 4b). The main contribution to the principal components is from the torsions φ1 and ψ of the central glycine.
