Table I.
Data collection and refinement summary for M3–chemokine complex structuresa
| M3–CCL2 | M3–XCL1 | |
|---|---|---|
| Data Set | ||
| Space group | P3121 | I212121 |
| Unit cell (Å) | a = b = 99.23, c = 243.5 | a = 85.44, b = 104.18, c = 290.85 |
| Wavelength (Å) | 1 | 1 |
| x-ray sourceb | APS 19-ID | APS 19-ID |
| Resolution (Å) overall (outer shell) | 2.5 (2.61–2.5) | 2.6 (2.76–2.6) |
| Observations/unique | 791,582/48,731 | 674,773/40,275 |
| Completeness (%) | 99.7 (100) | 99.3 (99.9) |
| Rsym (%) (I >0) | 13.9 (41.2) | 10 (49.2) |
| I/σ | 11.7 (4.1) | 16.1 (2.7) |
| Refinement summary c | ||
| Resolution (Å) | 20-2.5 | 20-2.6 |
| Reflections Rwork/Rfree (Fobs >0) | 45,669/2,258 | 33,788/1,771 |
| Molecules/ASU | 6 | 4 |
| No. protein residues/atoms/solvent | 1,299/10,113/546 | 865/6,720/192 |
| Rwork overall (outer shell) (%) | 23.2 (27.4) | 22 (37) |
| Rfree overall (outer shell) (%) | 29.9 (35.1) | 27.3 (42.2) |
| RMSD bond lengths (Å)/angles (°) | 0.006/1.4 | 0.007/1.4 |
| RMSD dihedral/improper (°) | 25.3/0.87 | 25.2/0.98 |
| Cross-validated Luzzati error (Å) | 0.47 | 0.46 |
| Ramachandran plot | ||
| Most favored/additional (%) | 86.8/12.9 | 83.2/16.4 |
| Generous/disallowed (%) | 0.3/0 | 0.4/0 |
| M3 domain B-values (Å2) | A-NTD = 40.4/A-CTD = 31.7 | A-NTD = 53.9/A-CTD = 55.6 |
| B-NTD = 40.8/B-CTD = 31 | B-NTD = 58.7/B-CTD = 44.5 | |
| X-NTD = 42/X-CTD = 31.2 | ||
| Chemokine B-values (Å2) | D = 40.4, E = 39.9, Y = 40.2 | D = 105.4, E = 78 |