Table 1. Data collection and refinement statistics.
| Met-enkephalin | Leu-enkephalin | angiotensin-II | endomorphin-2 | IVYPW | unbound | |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Beamline | ESRF-ID29 | ESRF-ID29 | ESRF-BM14U | ESRF-ID29 | ESRF-ID29 | ESRF-BM14U |
| Wavelength (Å) | 0.972 | 0.972 | 0.954 | 0.972 | 0.972 | 0.979 |
| Space group | C2 | C2 | C2 | C2 | C2 | C2 |
| Unit cell (Å, °) | 119.79, 105.76, 65.17, β=93.5 | 119.55, 105.75, 64.99, β=93.4 | 119.13, 105.92, 64.84, β=93.9 | 120.04, 105.46, 64.72, β=93.5 | 120.65, 106.39, 65.12, β=93.4 | 119.19, 106.20, 62.57, β=93.8 |
| Resolution (Å) | 45.42–1.84 (1.90–1.84)* | 39.58–2.05 (2.12–2.05)* | 45.33–2.40 (2.49–2.40)* | 49.09–2.38 (2.46–2.38)* | 45.56–2.76 (2.86–2.76)* | 43.83–2.74 (2.83–2.74)* |
| Total reflections | 231251 (22436) | 144509 (14714) | 109877 (6613) | 110082 (10317) | 78751 (6542) | 67415 (6257) |
| Unique reflections | 68276 (6626) | 48267 (4804) | 30464 (2628) | 32020 (3068) | 20651 (1778) | 20281 (1977) |
| Rmerge | 0.051 (0.737) | 0.088 (0.619) | 0.105 (0.577) | 0.091 (0.632) | 0.211 (0.501) | 0.072 (0.794) |
| <I/σ(I)> | 14.78 (1.75) | 10.73 (1.85) | 9.88 (1.73) | 10.61 (1.78) | 4.39 (1.44) | 12.01 (1.64) |
| Rpim | 0.033 (0.55) | 0.064 (0.40) | 0.065 (0.429) | 0.058 (0.377) | 0.122 (0.272) | 0.048 (0.48) |
| Multiplicity | 3.4 (3.4) | 3.0 (3.1) | 3.6 (2.5) | 3.4 (3.4) | 3.8 (3.7) | 3.3 (3.2) |
| Completeness (%) | 96.9 (93.8) | 95.1 (95.5) | 97.4 (84.2) | 98.9 (95.4) | 97.9 (84.9) | 98.8 (96.0) |
| Wilson B-factor (Å2) | 30.1 | 33.0 | 34.7 | 40.6 | 57.4 | 69.0 |
| CC1/2 | 0.999 (0.628) | 0.995 (0.705) | 0.994 (0.659) | 0.996 (0.660) | 0.926 (0.734) | 0.998 (0.707) |
| CC* | 1.000 (0.878) | 0.999 (0.909) | 0.998 (0.891) | 0.999 (0.892) | 0.981 (0.920) | 0.999 (0.910) |
| Refinement | ||||||
| Rwork | 0.1815 | 0.2088 | 0.2062 | 0.1938 | 0.2040 | 0.2058 |
| Rfree | 0.2237 | 0.2599 | 0.2473 | 0.2370 | 0.2528 | 0.2462 |
| Nr. of non-H atoms | 6339 | 6165 | 6000 | 6059 | 5835 | 5761 |
| Nr. of water molecules | 519 | 363 | 165 | 270 | 29 | 22 |
| Avg. B-factor (Å2) | 37.0 | 37.2 | 38.5 | 37.4 | 56.9 | 85.6 |
| protein/peptide | 37.1 | 37.4 | 38.6 | 37.6 | 56.3 | 85.6 |
| metal ions | 28.5 | 30.2 | 30.8 | 30.0 | 53.2 | 78.5 |
| solvent | 37.0 | 34.4 | 33.8 | 32.5 | 45.4 | 76.7 |
| Rmsd bond lengths (Å) | 0.011 | 0.002 | 0.002 | 0.005 | 0.004 | 0.002 |
| Rmsd bond angles (°) | 1.23 | 0.62 | 0.58 | 0.71 | 0.58 | 0.55 |
| Clash score | 5.82 | 3.05 | 2.77 | 4.37 | 3.83 | 3.96 |
| Ramachandran outl. | 1 | 1 | 0 | 0 | 1 | 2 |
| PDB-entry | 5E33 | 5E3A | 5E2Q | 5EHH | 5E3C | 5EGY |
*values in parentheses represent the highest resolution shell.