It seems that there is a mismatch in on of the lysozyme T4 (M102Q) complexes cited in table VI. The crystal structure 2RBO does not contain the n-phenylglycinonitrile as a ligand. Instead, 2-nitrothiophene is the binder there. So, the PDB code should be 2RBN to correctly point to the complex between T4 Lys M102Q and n-phenylglycinonitrile. Just to 2c for this very interesting paper!
From Nascimento on Biorxiv: