Table 1 Crystallographic data collection and refinement statistics
From: Structural basis of neurosteroid anesthetic action on GABAA receptors
Alphaxalone-bound ELIC-α1GABAAR (PDB: 6CDU)a | Apo ELIC-α1GABAAR (PDB: 6D1S)a | |
|---|---|---|
Data collection | ||
Space group | P21 | P21 |
Cell dimensions | ||
a, b, c (Å) | 108.2, 263.5, 109.2 | 108.5, 264.8, 109.2 |
α, β, γ (°) | 90.0, 110.9, 90.0 | 90.0, 110.5, 90.0 |
Wavelength (Å) | 0.9762 | 0.9756 |
Resolution (Å) | 40.00–3.45 (3.52–3.45) | 40.00–3.20 (3.25–3.20) |
R merge | 0.156 (3.252) | 0.104 (2.470) |
R pim | 0.042 (0.877) | 0.041 (0.961) |
<I/σ> | 13.2 (1.1) | 11.4 (1.0) |
CC1/2 | 0.999 (0.488) | 0.996 (0.345) |
Completeness (%) | 97.8 (99.3) | 99.0 (98.9) |
Redundancy | 14.4 (14.4) | 7.3 (7.5) |
Refinement | ||
Resolution (Å) | 39.88–3.45 | 37.77–3.20 |
No. reflections | 73,029 | 93,532 |
R work/ R free | 0.227/0.286 | 0.220/0.269 |
No. atoms | ||
Protein | 25,690 | 25,690 |
Alphaxalone | 240 | |
B-factors (Å 2 ) | ||
Protein | 142.0 | 142.9 |
Alphaxalone | 134.3 | – |
R.m.s deviations | ||
Bond lengths (Å) | 0.003 | 0.003 |
Bond angles (°) | 0.661 | 0.703 |
MolProbity score | 1.90 | 1.96 |
Ramachanran | ||
Favored (%) | 93.01 | 92.63 |
Allowed (%) | 6.41 | 6.95 |
Outliers (%) | 0.58 | 0.42 |
Rotamer outliers (%) | 0 | 0 |
