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Figure S1: Superimposition of the crystallographic complex of the 5-nitroindole fragment bound to the “eye site” of a semi-open conformation of PR (green ribbon; P41 crystal form, Tables 1, 2) with the recently-published, predicted complex of “Damm compound 1” (ref. 50) docked against a semi-open PR crystal structure (purple ribbon; PDB code 1HHP = ref. 59).

Figure S2: Unbiased difference electron density maps from fragment screening experiments.

Figure S3: Crystal packing interactions in the P6122 form prevent the conformational change necessary for 4D9 binding in the exo site, as occurs in the P21212 form.

Figure S4: Insertion of Gln61 from Monomer A of a symmetry related PR dimer (cyan) into the exo site of Monomer B (green) in the P212121 crystal form (Table 1).

Table S1: Refinement Criteria for Six PDB Depositions in Table 3

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Please note: Wiley Blackwell is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.