Table S1.
Crystallographic data and refinement statistics
| T4 Rnl-K99M•ATP•Mg2+ | EcoLigA-K115M•NAD+•Mg2+ | |
| Data collection | ||
| Space group | C2 | P212121 |
| Cell dimensions | ||
| a, b, c, Å | 107.34, 39.97, 108.29 | 40.91, 94.31, 150.93 |
| α, β, γ (°) | 90.0, 108.27, 90.0 | 90.0, 90.0, 90.0 |
| Resolution, Å | 50–2.2 (2.25–2.2) | 50–1.55 (1.58–1.55) |
| Wavelength, Å | 0.97920 | 0.97920 |
| Rpim | 0.048 (0.274) | 0.038 (0.323) |
| CC(1/2) | 0.997(0.840) | 0.996 (0.758) |
| <I>/<σI> | 15.3 (2.0) | 22.1 (2.2) |
| Completeness, % | 90.1 (69.3) | 98.0 (82.7) |
| Redundancy | 3.1 (3.1) | 4.2 (3.7) |
| Unique reflections | 19235 | 83987 |
| Phasing | ||
| MR search model | 2C5U | 2OWO |
| Refinement | ||
| Rwork/Rfree | 0.189/0.261 (0.229/0.314) | 0.177/0.205 (0.289/0.313) |
| B factors (Å2) Average/Wilson | 50.4/35.3 | 22.93/17.4 |
| RMS deviations | ||
| Bond lengths, Å | 0.009 | 0.007 |
| Bond angles, ° | 1.05 | 0.924 |
| Ramachandran plot | ||
| % favored | 95.2 | 98.3 |
| % allowed | 4.5 | 1.7 |
| % outliers | 0.3 | 0 |
| Model contents | ||
| Protomers/Asymmetric unit | 1 | 1 |
| Protein residues | 375 | 581 |
| Water | 93 | 840 |
| Ligands/Ions | 1 ATP, 2 Mg2+ | 1 NAD+, 1 Mg2+, 1 Zn2+ |
| PDB ID code | 5TT6 | 5TT5 |
Values in parentheses refer to the highest resolution shell. Rfree set consists of 10% of data chosen randomly against which structures was not refined.