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Table 1.

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.

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