Table 1.
| Data collection and refinement statistics.
| σ1 bound to haloperidol (PDB 6DJZ)a |
σ1 bound to NE-100 (PDB 6DK0)a |
σ1 bound to (+)-pentazocine (PDB 6DK1)a |
|
|---|---|---|---|
| Data collection | |||
| Space group | P 21 21 2 | P 21 21 2 | P 21 21 2 |
| Cell dimensions | |||
| a, b, c (Å) | 85.1, 126.1, 110.6 | 85.0, 127.0, 110.0 | 85.8, 128.6, 109.2 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 50 – 3.1 (3.30 – 3.10)b | 50 – 2.9 (3.00 – 2.90)b | 46 – 3.1 (3.33 – 3.12)b |
| Rmeas | 28.1 (291.6) | 33.6 (387.7) | 27.4 (208.9) |
| I/σ(I) | 5.9 (0.4) | 5.6 (0.5) | 3.5 (0.6) |
| CC1/2 | 99.4 (16.4) | 98.9 (24.0) | 99.3 (33.4) |
| Completeness (%) | 99.8 (99.6) | 95.3 (96.8) | 93.3 (82.9) |
| Redundancy | 5.7 (5.0) | 7.2 (7.2) | 2.5 (2.2) |
| Refinement | |||
| Resolution (Å) | 40.5 – 3.1 | 46.2 – 2.9 | 45.9 – 3.1 |
| No. reflections | 21454 (1901 in test set) | 25243 (2164 in test set) | 20178 (1673 in test set) |
| Rwork / Rfree | 23.9/27.6 | 25.1/27.3 | 24.7/27.8 |
| No. atoms | |||
| Protein | 5021 | 5052 | 5054 |
| Ligand | 78 | 78 | 63 |
| Solvent ions/lipid | 164 | 155 | 204 |
| Water | 30 | 96 | 86 |
| B factors | |||
| Protein | 102.4 | 83.0 | 78.5 |
| Ligand | 112.4 | 98.0 | 82.0 |
| Solvent ions/lipid | 127.8 | 105.3 | 102.2 |
| Water | 82.9 | 69.3 | 62.6 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.003 | 0.002 | 0.002 |
| Bond angles (°) | 0.489 | 0.463 | 0.471 |
a
the haloperidol and (+)-pentazocine-bound structures were solved from single-crystal datasets, while the NE-100 structure was solved using a merged dataset from seven crystals.
b
Values in parentheses are for highest-resolution shell.