Extended Data Table 1.
Data collection and refinement statistics
| Conductive K+ bound PDB: 4WFE |
Conductive Tl+ bound PDB: 4WFG |
Nonconductive K+ bound PDB: 4WFF |
Nonconductive Tl+ bound PDB: 4WFH |
|
|---|---|---|---|---|
| Data collection | ||||
| Space group | P21 | P21 | P21 | P21 |
| Cell dimensions | ||||
| a, b, c (Å) | 80.8, 138.5, 96.8 | 80.8, 138.8, 96.3 | 80.7, 138.9, 96.5 | 81.0, 138.8, 96.8 |
| α=γ, β (°) | 90, 95.1 | 90, 94.6 | 90, 95.1 | 90, 94.6 |
| Wavelength (Å) | 1.0332 | 0.9781 | 1.0332 | 0.9781 |
| Resolution (Å) | 50-2.5 (2.54-2.5)* | 50-3.0 (3.05-3) | 50-2.5 (2.54-2.5) | 50-3.0 (3.05-3) |
| Rsym (%) | 6.3 (>100) | 9.7 (>100) | 9.3 (>100) | 15.3 (>100) |
| Rpim (%) | 4.3 (97.6) | 5.8 (98.6) | 4.0 (94.2) | 7.0 (97.9) |
| CC1/2 (%) | (35.1) | (58.6) | (44.5) | (44.2) |
| //σ/ | 22.6 (0.9) | 14.7 (0.9) | 34.8 (1.0) | 11.3 (0.6) |
| Completeness (%) | 99.8 (99.8) | 99.6 (99.7) | 99.9 (100) | 100 (100) |
| Redundancy | 3.8 (3.7) | 5.6 (5.7) | 10.1 (10.3) | 10.5 (10.7) |
| Refinement | ||||
| Resolution (Å) | 48.2 - 2.5 | 48.0 - 3.0 | 48.1 - 2.5 | 48.2 - 3.0 |
| No. reflections† | 65770 | 40099 | 68997 | 39746 |
| Rwork/Rfree | 19.9 / 23.4 | 20.2 / 23.6 | 21.3 / 24.5 | 20.3 / 23.9 |
| No. atoms | ||||
| Total | 10598 | 10599 | 10585 | 10506 |
| K+ / Tl+ | 6 | 8 | 5 | 7 |
| Decane | 0 | 0 | 10 | 10 |
| B-factors | ||||
| All atoms | 90 | 109 | 98 | 112 |
| K+ / Tl+ | 89 | 94 | 137 | 170 |
| Decane | n/a | n/a | 101 | 131 |
| R.m.s deviations | ||||
| Bond lengths (Å) | 0.008 | 0.006 | 0.008 | 0.006 |
| Bond angles (°) | 1.058 | 0.898 | 1.002 | 0.908 |
| Ramachandran | ||||
| favored (%) | 96.69 | 97.37 | 97.14 | 96.51 |
| allowed (%) | 3.16 | 2.48 | 2.71 | 3.26 |
| disallowed (%) | 0.15 | 0.15 | 0.15 | 0.23 |
Data from 1, 1, 3 and 2 crystals were merged for the conductive K+, conductive Tl+, nonconductive K+ and nonconductive Tl+ structures, respectively.
*
Values for the highest resolution shell are shown in parenthesis.
†
5% of these reflections were used to calculate Rfree.