Extended Data Table 1.
Data collection and refinement statistics (molecular replacement).
| AT2R-Cpd 1 (XFEL) | AT2R-Cpd 2 (Synchrotron) | ||||
|---|---|---|---|---|---|
| Space group | P21 | P21221 | P21 | ||
| Unit cell parameters | |||||
| a,b,c (Å) | 77.4,69.1,90.1 | 70.3, 78.8, 93.4 | 78.4,68.2, 89.1 | ||
| α,β,γ (°) | 90.0, 104.3, 90.0 | 90.0, 90.0, 90.0 | 90.0, 104.3, 90.0 | ||
| Data collection | |||||
| Number of collected frames | 2,701,530 | 2,701,530 | N.A.. | ||
| Number of hits/indexed images | 175,241/22,774 | 175,241/15,804 | N.A.. | ||
| Number of total/unique reflections | 1,412,692/22,934 | 1,139,069/13,330 | 64,806/18,479 | ||
| Resolution (Å) | 30-2.8 (2.9-2.8)# | 30-2.8 (2.9-2.8) | 47.30-2.9 (3.06-2.90) | ||
| Completeness (%) | 100(100) | 100(100) | 91.0(83.2) | ||
| Multiplicity | 61.6(16.3) | 85.5 (27.2) | 3.5 (2.5) | ||
| llσ(l) | 4.1 (0.8) | 4.9(1.0) | 5.8(1.8) | ||
| CC* | 0.98 (0.24) | 0.99 (0.36) | 0.99 (0.84) | ||
| Rsplit Or Rmerge(%) | 16.4(172) | 14.8(124) | 12.5 (44.2) | ||
| Refinement | |||||
| Resolution (Å) | 29.57-2.80 | 28.96-2.80 | 30.00-2.90 | ||
| Number of reflections/test set | 22,906/1,118 | 13,269/691 | 18,462/906 | ||
| Rwork/Rfree | 0.227/0.256 | 0.241/0.262 | 0.216/0.259 | ||
| Number of atoms | |||||
| A | B | A | B | ||
| Receptor/BRIL | 3,103 | 3,048 | 3,195 | 2,983 | 2,800 |
| Ligand | 46 | 46 | 46 | 47 | 47 |
| Lipid and other | 0 | 0 | 25 | 0 | 0 |
| Wilson B-factors (Å2) | 90.8 | 80.9 | 79.1 | ||
| Mean overall B value (Å2) | |||||
| A | B | A | B | ||
| Receptor | 131.5 | 84.6 | 82.1 | 72.0 | 114.2 |
| BRIL | 141.7 | 107.8 | 86.1 | 106.1 | 138.6 |
| Ligand | 126.5 | 64.2 | 63.8 | 62.1 | 112.7 |
| Lipid and other | - | - | 82.6 | - | - |
| R.m.s bonds (Å)/angles (°) | 0.010/0.90 | 0.009/0.92 | 0.009/0.97 | ||
Data collected from 47 crystals were used for the AT2R-Cpd 2 structure determination.
#
Numbers in parentheses represent values from the highest resolution shell.