Data collection and refinement statistics for NaK2K in complex with Rb+, Cs+, or Ba2+
| Statistic | Protein | |||
| NaK2K–Rb+ | NaK2K–Cs+ | NaK2K–Ba2+ (in KCl) | NaK2K–Ba2+ (in NaCl) | |
| Data collection | ||||
| Space group | I4 | I4 | I4 | I4 |
| Cell dimensions a = b, c (Å) | 68.011, 89.346 | 68.106, 89.593 | 68.065, 89.614 | 68.042, 89.627 |
| Wavelength (Å) | 1.0000 | 1.0000 | 0.9999 | 0.9793 |
| Resolution (Å) | 50–1.58 | 50–1.70 | 50–1.82 | 50–1.85 |
| Rsym (%) | 4.9 (78.6) | 4.3 (77.0) | 5.4 (99.8) | 6.3 (93.1) |
| I/σI | 48.3 (2.1) | 49.8 (1.7) | 37.0 (1.8) | 39.2 (2.3) |
| Number of total reflections (unique) | 205,718 (27,782) | 165,736 (22,437) | 128,478 (18,212) | 130,140 (17,542) |
| Completeness (%) | 99.86 (99.82) | 99.86 (99.64) | 99.53 (100.00) | 99.24 (99.9) |
| Redundancy | 7.4 (7.3) | 7.4 (6.8) | 7.1 (7.2) | 7.4 (7.0) |
| Refinement | ||||
| Resolution (Å) | 1.58 | 1.70 | 1.82 | 1.85 |
| Rwork/Rfree | 0.2043/0.2335 | 0.2070/0.2358 | 0.1972/0.2324 | 0.1998/0.2266 |
| Number of atoms | ||||
| Protein | 1,485 | 1,485 | 1,485 | 1,485 |
| MPD/ion | 3/6 | 3/6 | 4/9 | 4/8 |
| Water | 79 | 49 | 63 | 63 |
| RMSD | ||||
| Bond angles (Å) | 0.007 | 0.008 | 0.008 | 0.008 |
| Bond lengths (Å) | 1.07 | 1.08 | 1.20 | 1.09 |
| Statistic | Protein | |||
| NaK2K–Rb+ | NaK2K–Cs+ | NaK2K–Ba2+ (in KCl) | NaK2K–Ba2+ (in NaCl) | |
| Data collection | ||||
| Space group | I4 | I4 | I4 | I4 |
| Cell dimensions a = b, c (Å) | 68.011, 89.346 | 68.106, 89.593 | 68.065, 89.614 | 68.042, 89.627 |
| Wavelength (Å) | 1.0000 | 1.0000 | 0.9999 | 0.9793 |
| Resolution (Å) | 50–1.58 | 50–1.70 | 50–1.82 | 50–1.85 |
| Rsym (%) | 4.9 (78.6) | 4.3 (77.0) | 5.4 (99.8) | 6.3 (93.1) |
| I/σI | 48.3 (2.1) | 49.8 (1.7) | 37.0 (1.8) | 39.2 (2.3) |
| Number of total reflections (unique) | 205,718 (27,782) | 165,736 (22,437) | 128,478 (18,212) | 130,140 (17,542) |
| Completeness (%) | 99.86 (99.82) | 99.86 (99.64) | 99.53 (100.00) | 99.24 (99.9) |
| Redundancy | 7.4 (7.3) | 7.4 (6.8) | 7.1 (7.2) | 7.4 (7.0) |
| Refinement | ||||
| Resolution (Å) | 1.58 | 1.70 | 1.82 | 1.85 |
| Rwork/Rfree | 0.2043/0.2335 | 0.2070/0.2358 | 0.1972/0.2324 | 0.1998/0.2266 |
| Number of atoms | ||||
| Protein | 1,485 | 1,485 | 1,485 | 1,485 |
| MPD/ion | 3/6 | 3/6 | 4/9 | 4/8 |
| Water | 79 | 49 | 63 | 63 |
| RMSD | ||||
| Bond angles (Å) | 0.007 | 0.008 | 0.008 | 0.008 |
| Bond lengths (Å) | 1.07 | 1.08 | 1.20 | 1.09 |
Values in parentheses are for the highest resolution shell. 5% of the data was used in the Rfree calculation.