Extended Data Table 1 |.
Data collection and refinement statistics
| PB28-bound (Se-labeled) | Roluperidone-bound (Native) | Z1241145220-bound (Native) | Z4857158944-bound (Native) | Cholesterol-bound (Native) | |
|---|---|---|---|---|---|
|
| |||||
| Data collection | |||||
| Space group | P21 | P21 | P212121 | P21 | P21 |
| Number of crystals | 1 | 1 | 1 | 1 | 1 |
| Cell dimensions | |||||
| a, b, c (Å) | 70.6, 55.2, 93.0 | 69.1, 54.2, 99.7 | 55.4, 61.5, 110.4 | 70.7, 55.4, 93.0 | 70.9, 54.9, 93.0 |
| α, β, γ (°) | 90, 95.0, 90 | 90, 91.1, 90 | 90, 90, 90 | 90, 94.5, 90 | 90, 94.3, 90 |
| Wavelength (Å) | 1.255 | 1.03320 | 1.03321 | 1.033167 | 1.03320 |
| Resolution (Å) | 33.88 – 2.942 (3.047 – 2.942) | 42.61 – 2.71 (2.81 – 2.71) | 49.5 – 2.41 (2.55 – 2.41) | 40.2 – 2.41 (2.55 – 2.41) | 47.24 – 2.8 (2.9 –2.8) |
| Rsym | 24.75 (88.16) | 26.11 (205.9) | 18.4 (177.4) | 19.67 (227.6) | 32.2 (220.2) |
| I/σI | 5.73 (0.93) | 5.90 (0.71) | 7.50 (0.7) | 5.18 (0.56) | 5.35 (0.94) |
| Completeness (%) | 98.67 (90.76) | 99.54 (99.87) | 99.55 (99.36) | 97.9 (88.3) | 99.7 (98.5) |
| Redundancy | 4.0 (3.4) | 6.8 (6.5) | 6.2 (4.4) | 4.4 (4.5) | 6.7 (6.9) |
| CC1/2 | 98.7 (49.5) | 99.4 (36.6) | 99.6 (26.9) | 99.5 (28.3) | 99.2 (42.6) |
| Refinement | |||||
| Resolution (Å) | 2.94 | 2.71 | 2.41 | 2.41 | 2.8 |
| No. reflections | 15228 | 20340 | 15165 | 27448 | 17720 |
| No. reflection used for Rfree | 1524 (10%) | 2004 (9.85%) | 1063 (7%) | 1370 (5%) | 1752 (9.89%) |
| Rwork / Rfree | 20.39 / 24.26 | 22.18 / 25.2 | 21.36 / 24.6 | 25.0 / 28.8 | 24.06 / 27.81 |
| No. atoms | |||||
| Protein | 5490 | 5472 | 2761 | 5393 | 5292 |
| Lipid/ion | 231 | 250 | 148 | 231 | 223 |
| Ligand | 108 | 108 | 48 | 100 | 112 |
| Water | 27 | 7 | 46 | 37 | 21 |
| B-factors (Å2) | |||||
| Protein | 49.68 | 67.89 | 50.19 | 57.24 | 64.29 |
| Lipid/ion | 52.48 | 65.57 | 59.49 | 62.32 | 62.33 |
| Ligand | 56.89 | 79.39 | 49.32 | 66.07 | 71.96 |
| Water | 45.66 | 62.72 | 57.08 | 57.77 | 61.02 |
| R.m.s. deviations | |||||
| Bond lengths (Å) | 0.003 | 0.003 | 0.005 | 0.003 | 0.003 |
| Bond angles (°) | 0.61 | 0.61 | 1.04 | 0.58 | 0.59 |