Table S1.
Data collection and refinement statistics
| Ligand | MDZ |
| PDB ID | 5TE8 |
| Data statistics | |
| Space group | P212121 |
| Unit cell parameters | a = 64 Å, b = 118 Å, |
| Molecules per asymmetric unit | c = 206 Å; α, β, γ = 90° |
| Resolution range, Å | 3 |
| Total reflections | 77.52–2.70 (2.80–2.70) |
| Unique reflections | 244,816 |
| Redundancy | 43,549 |
| Completeness | 5.6 (5.9) |
| Average I/σI | 99.4 (99.3) |
| Rpim | 5.8 (1.5) |
| CC 1/2 | 0.115 (0.556) |
| Refinement statistics | 0.976 (0.717) |
| R/Rfree† | 22.4/29.2 |
| Number of atoms | |
| Protein | 11,524 |
| Solvent | 111 |
| r.m.s. deviations | |
| Bond lengths, Å | 0.007 |
| Bond angles, ° | 1.334 |
| Ramachandran outliers, % | 0.1 |
| Average B-factors, Å2 | |
| Molecule A | 45.9 |
| Ligand A | 32.5 |
| Molecule B | 54.2 |
| Ligand B | 33.4 |
| Molecule C | 74.4 |
| Ligand C | 57.6 |
Values in parentheses are for the highest resolution shell.
†
Rfree was calculated from a subset of 5% of the data that were excluded during refinement.