Table 1. Crystallographic and structure refinement statistics.
| Δ25-Ba2+ Resting Ba2+—soaked (5WKX) | Δ13-Desensitized Ba2+- soaked (6CMC) | Δ25-Ba2+ Resting Br—soaked (5WKY) | |
|---|---|---|---|
| Data collection | ALS 502 | ALS 502 | APS 24ID-C |
| Space group | P212121 | H3 | P212121 |
| Cell dimensions a, b, c (Å) | 108.0 126.3 156.3 | 133.9 133.9 122.7 | 109.6 134.5 159.1 |
| Cell angles α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 90.0 |
| Wavelength (Å) | 1.94 | 1.94 | 0.9191 |
| Resolution (Å)* | 50–4.0 | 42.14–3.7 | 45–4.00 |
| Completeness* | 99.5 (97.1) | 99.61 (98.8) | 99.9 (99.4) |
| Multiplicity* | 4.1 (5.1) | 3.6 (3.5) | 7 (6.2) |
| I/σI* | 8.82 (0.81) | 6.78 (0.98) | 9.46 (0.77) |
| Rmeas (%)* | 11.8 (326.9) | 15.2 (135.7) | 13.2 (206.6) |
| CC1/2 (%)* | 99.9 (35.7) | 99.7 (31.6) | 100 (53.4) |
| Refinement | |||
| Resolution (Å) | 49.7–4.0 | 42.1–3.7 | 43.2–4.0 |
| No. of reflections | 17205 | 8949 | 20402 |
| Rwork/Rfree | 30.2/31.3 | 28.4/30.0 | 28.1/29.9 |
| Average B-factor (A2) | |||
| Protein | 142.0 | 133.0 | 133.0 |
| Ligand | 190.8 | 119.9 | 181.6 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.004 | 0.004 | 0.004 |
| Bond angles (°) | 0.705 | 0.98 | 0.706 |
| Ramachandran plot | |||
| Favored (%) | 98.31 | 95.39 | 98.31 |
| Allowed (%) | 1.69 | 4.61 | 1.69 |
| Disallowed (%) | 0 | 0 | 0 |
| Rotamer outliers (%) | 1.24 | 1.78 | 1.24 |
*Highest resolution shell in parentheses.
5% of reflections were used for calculation of Rfree.