Table 1 Data collection and refinement statistics for ERAP1 bound to phosphinic inhibitors.
| Â | ERAP1 in complex with phosphinic pseudotripeptide inhibitor DG013 (PDB ID 6M8P) | ERAP1 in complex with phosphinic pseudodecapeptide inhibitor DG014 (PDB ID 6MGQ) |
|---|---|---|
Wavelength (Ã) | 0.979 | 1.110 |
Resolution range (last shell) | 41.7–3.3 (3.4–3.3) | 56.1–2.9 (3.0–2.9) |
Space group | P2 21 21 | P1 21 1 |
Unit cell a, b, c | 125.79, 548.68, 589.06 | 56.14, 234.7, 132.28 |
 α, β, γ | 90, 90, 90 | 90, 93.12, 90 |
Total reflections | 6,551,362 (1,046,163) | 734,382 (80,646) |
Unique reflections | 601,903 (19,094) | 73,472 (1842) |
Multiplicity | 10.9 (10.5) | 10.0 (8.8) |
Completeness (%) | 74.7 (19.2) | 81.7 (20.1) |
Completeness, elliptical (%) | 87.6 (51.9) | 99.2 (98.9) |
Mean I/sigma (I) | 2.68 (0.54) | 20.11 (0.56) |
Wilson B-factor | 29.6 | 59.5 |
R-merge | 1.121 (4.858) | 0.657 (4.604) |
R-meas | 1.177 (5.105) | 0.692 (4.896) |
R-pim | 0.353 (1.55) | 0.215 (1.631) |
CC1/2 | 0.952 (0.145) | 0.861 (0.234) |
CC* | 0.988 (0.503) | 0.962 (0.616) |
Reflections used in refinement | 449,952 (19,086) | 60,060 (1841) |
Reflections used for R-free | 2123 (83) | 2987 (92) |
R-work | 0.285 (0.330) | 0.198 (0.309) |
R-free | 0.295 (0.361) | 0.256 (0.371) |
CC (work) | 0.725 (0.426) | 0.865 (0.564) |
CC (free) | 0.758 (0.280) | 0.844 (0.448) |
Protein molecules per ASU | 22 | 3 |
Number of non-hydrogen atoms | 155,927 | 20,671 |
  Number of macromolecules | 151,544 | 20,279 |
  Number of ligands | 4383 | 138 |
  Number of solvent | NA | 39 |
Protein residues | 18,942 | 2562 |
RMS (bonds) | 0.004 | 0.005 |
RMS (angles) | 0.64 | 0.79 |
Ramachandran favored (%) | 95.94 | 94.13 |
Ramachandran allowed (%) | 4.06 | 5.52 |
Ramachandran outliers (%) | 0 | 0.35 |
Rotamer outliers (%) | 0.42 | 1.7 |
Clashscore | 6.27 | 27.32 |
Average B-factor | 39.5 | 70.7 |
  Average macromolecules | 39.0 | 70.7 |
  Average ligands | 55.8 | 59.0 |
  Average solvent | NA | 32.77 |
Number of TLS groups | 1 | 14 |
