Table 1.
Data collection and refinement statistics
| NADK2-NADP+-Ca2+ | NADK2-NADP+-Mg2+ | NADK2-NADP+-Fe3+ | NADK2+-Apo | |
|---|---|---|---|---|
| (PDB accession code) | (7R4M) | (7R4K) | (7R4L) | (7R4J) |
| Date collection | ||||
| Space group | P 43 21 2 | P 43 21 2 | P 43 21 2 | P 43 21 2 |
| Cell dimensions | ||||
| a, b, c (Å) | 68.47, 68.47, 223.42 | 67.58, 67.58, 221.81 | 67.58, 67.58, 221.81 | 68.47, 68.47, 221.62 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution range (Å) | 37.42–2.29 | 37.09–3.32 | 47.79–2.62 | 44.37–3.32 |
| R-mergea | 9.1 (104.3) | 27.6 (120.2) | 11.7 (92.7) | 15.6 (101.2) |
| R-pima | 5.5 (65.5) | 15.3 (67.1) | 6.5 (52.8) | 11.4 (73.5) |
| CC1/2a | 99.3 (38.6) | 97.0 (35.6) | 99.5 (53.0) | 98.9 (40.4) |
| Mean IσIa | 8.5 (0.9) | 3.9 (0.9) | 7.1 (0.9) | 5.9 (1.0) |
| Completeness (%)a | 98.0 (97.6) | 89.6 (90.2) | 97.5 (95.8) | 94.9 (96.1) |
| Redundancya | 3.2 (3.1) | 3.5 (3.2) | 3.4 (3.4) | 2.5 (2.5) |
| Refinement | ||||
| Resolution (Å) | 2.29 | 3.32 | 2.62 | 3.32 |
| No. reflections | 44,612 | 13,006 | 28,795 | 14,104 |
| Rwork/Rfree | 19.6/23.8 | 21.4/28.9 | 20.5/25.8 | 23.2/29.1 |
| No. atoms | ||||
| Protein | 2,668 | 2,578 | 2,710 | 2,638 |
| Ligand/ion | 49 | 49 | 49 | 2 |
| Water | 152 | 78 | 127 | 21 |
| B-factors | ||||
| Protein | 62.0 | 74.4 | 74.2 | 112.9 |
| Ligand/ion | 44.5 | 54.0 | 53.7 | 123.9 |
| Water | 56.1 | 58.3 | 63.9 | 88.4 |
| RMS deviations | ||||
| Bond lengths (Å) | 0.008 | 0.010 | 0.007 | 0.011 |
| Bond angles (°) | 0.99 | 1.34 | 0.97 | 1.42 |
a
Values in parentheses are for highest-resolution shell.