Data collection and refinement statistics
| Statistics | Protein | |
| Ba2+,K+–MthK complex | Ba2+,Na+–MthK complex | |
| Mutations | S68H, V77C | S68H, V77C |
| BaCl2/KCl/NaCl concentration | 10 mM/100 mM/0 mM | 10 mM/0 mM/100 mM |
| Data collection | ||
| Space group | P4212 | P4212 |
| Unit cell a, c (Å) | 61.0, 45.0 | 61.0, 45.3 |
| Resolution (Å) | 2.15 | 2.4 |
| Measured reflections | 51,128 | 42,306 |
| Unique reflections | 4,888 | 3,576 |
| Redundancy | 10.5 | 11.8 |
| Completeness (%) | 98.4 (100.0) | 97.5 (91.3) |
| Mean I/σ | 26.6 (2.4) | 41.2 (2.1) |
| Rsym (%) | 10.5 (75.3) | 9.2 (72.1) |
| Refinement | ||
| Resolution (Å) | 50.0–2.15 | 50.0–2.4 |
| Rwork/Rfree (%) | 19.8/25.7 | 22.1/26.5 |
| Number of protein atoms | 648 | 633 |
| Number of K+ ions | 6 | 0 |
| Number of Na+ ions | 0 | 0 |
| Number of Ba2+ ions | 0 | 3 |
| Number of water molecules | 43 | 28 |
| RMSD bond lengths (Å) | 0.010 | 0.009 |
| RMSD bond angles (°) | 1.15 | 1.13 |
| Statistics | Protein | |
| Ba2+,K+–MthK complex | Ba2+,Na+–MthK complex | |
| Mutations | S68H, V77C | S68H, V77C |
| BaCl2/KCl/NaCl concentration | 10 mM/100 mM/0 mM | 10 mM/0 mM/100 mM |
| Data collection | ||
| Space group | P4212 | P4212 |
| Unit cell a, c (Å) | 61.0, 45.0 | 61.0, 45.3 |
| Resolution (Å) | 2.15 | 2.4 |
| Measured reflections | 51,128 | 42,306 |
| Unique reflections | 4,888 | 3,576 |
| Redundancy | 10.5 | 11.8 |
| Completeness (%) | 98.4 (100.0) | 97.5 (91.3) |
| Mean I/σ | 26.6 (2.4) | 41.2 (2.1) |
| Rsym (%) | 10.5 (75.3) | 9.2 (72.1) |
| Refinement | ||
| Resolution (Å) | 50.0–2.15 | 50.0–2.4 |
| Rwork/Rfree (%) | 19.8/25.7 | 22.1/26.5 |
| Number of protein atoms | 648 | 633 |
| Number of K+ ions | 6 | 0 |
| Number of Na+ ions | 0 | 0 |
| Number of Ba2+ ions | 0 | 3 |
| Number of water molecules | 43 | 28 |
| RMSD bond lengths (Å) | 0.010 | 0.009 |
| RMSD bond angles (°) | 1.15 | 1.13 |
Numbers in parentheses are statistics for highest resolution shell. Redundancy = total measurements/unique reflections. Rsym = Σ|Ii – <Ii>|/ΣIi, where <Ii> is the mean intensity of symmetry equivalent reflections. Rwork = Σ|F(obs) – F(cal)|/ΣF(obs). 10% of the data was used in the Rfree calculations. RMSD, root mean square deviation.