Table 1.
Data collection and refinement statistics
| PDB codes | p-Cl-PhT-DADMe-ImmA/PO4 3OZC |
PO4 3OZE |
|---|---|---|
| Data collection | ||
| Space group | P321 | P21 |
| Cell dimension | ||
| a, b, c (Å) | 123.3, 123.3, 44.9 | 79.5, 81.8, 130.3 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 91.0, 90.0 |
| Resolutions (Å) | 50.00–1.93 (2.00–1.93) | 20.00–2.00 (2.07–2.00) |
| Rsym (%) | 7.7 (37.6) | 7.3 (67.2) |
| I / σI | 24.7 (4.7) | 14.9 (1.6) |
| Completeness (%) | 99.5 (94.8) | 99.9 (97.6) |
| Redundancy | 7.2 (7.0) | 4.0 (3.9) |
|
| ||
| Refinement | ||
| Resolution (Å) | 50.00–1.93 | 20.00–2.00 |
| No. unique reflections | 29533 | 111658 |
| Rwork / Rfree (%) | 13.1/15.4 | 21.5/26.1 |
|
| ||
| B-factors (Å2) | ||
| Protein | ||
| (main chain) | 20.4 | 50.0 |
| (side chain) | 22.8 | 51.7 |
| Water | 22.7 | 45.8 |
| Ligand | 19.5 | 40.6 |
|
| ||
| No. of Atoms | ||
| Protein | 2112 | 12241 |
| Water | 67 | 270 |
| Ligand | 31 | 30 |
|
| ||
| R.m.s deviations | ||
| Bond lengths (Å) | 0.013 | 0.015 |
| Bond angles (°) | 1.46 | 1.48 |
|
| ||
| Ramanchran analysis | ||
| favored region | 98.2% | 97.8% |
| allowed region | 1.8% | 2.2% |
| disallowed region | 0% | 0% |
| Coordinate Error by Luzzati plot (Å) | 0.14 | 0.34 |
Numbers in parentheses are for the highest-resolution shell. One crystal was used for each data set.