Extended Data Table 1.
Data collection and refinement statistics. The highest resolution shell is shown in parentheses.
| Data Collection | ||
|---|---|---|
| P2Y12R-2MeSADP | P2Y12R-2MeSATP | |
| Number of Crystals usded | 17 | 6 |
| Space group | C2221 | C2 |
| Cell dimensions | ||
| a, b, c (Ǻ) | 65.1, 104.2, 169.4 | 75.7, 65.1, 100.7 |
| α, β, γ (º) | 90.0, 90.0, 90.0 | 90.0. 95.5, 90.0 |
| Number of reflections processed | 335,625 | 26,125 |
| Number of unique reflections | 20,345 | 8,273 |
| Resolution (Ǻ) | 50.0-2.50 (2.63-2.50) † | 30.0-3.10 (3.27-3.10) † |
| Rmerge (%) | 19.4 (99.5) | 22.2 (92.2) |
| CC1/2 | 0.996 (0.587) | 0.968 (0.413) |
| Mean I/σ(I) | 12.4 (2.3) | 5.6 (2.2) |
| Completeness (%) | 100.0 (100.0) | 92.2 (91.2) |
| Redundancy | 16.5 (8.1) | 3.2 (2.9) |
| Refinement | ||
| Resolution (Ǻ) | 50.0-2.50 | 50.0-3.10 |
| Number of reflections (test set) | 20,345 (1,041) | 8,273 (398) |
| Rwork/Rfree(%) | 19.9/23.0 | 18.8/25.5 |
| Number of atoms | ||
| Protein | 3,145 | 3,058 |
| Ligand | 29 | 33 |
| Cholesterol | 28 | 0 |
| Lipids, PEG and waters | 105 | 33 |
| Overall B values (Ǻ2) | ||
| P2Y12R | 65.1 | 69.3 |
| BRIL | 59.3 | 142.0 |
| Ligand | 43.9 | 65.2 |
| Cholesterol | 87.0 | n/a |
| Lipids and waters | 69.9 | 89.1 |
| RMSD | ||
| Bond lengths (Ǻ) | 0.010 | 0.010 |
| Bond angles (º) | 1.04 | 1.03 |
| Ramachandran plot statistics (%) ‡ | ||
| Favored regions | 98.7 | 95.8 |
| Allowed regions | 1.3 | 4.2 |
| Disallowed regions | 0.0 | 0.0 |
Footnote:
†
Values in parentheses are for highest-resolution shell.
‡
As defined in MolProbity.