Table 1.
Data collection and refinement statistics
| Parameter | ADPR | NAD+ | ADPG |
| PDB code | 6MEA | 6MEB | 6MEN |
| Data collection | |||
| Space group | P1 | P1 | P1 |
| Cell dimensions | |||
| a, b, c, Å | 33.61, 41.64, 59.78 | 33.61, 41.56, 59.91 | 33.55, 41.69, 60.00 |
| α, β, γ, ° | 73.16, 88.29, 88.25 | 73.42, 88.56, 88.43 | 73.04, 88.36, 88.05 |
| Resolution, Å | 39.85–1.35 (1.37–1.35) | 33.59–1.80 (1.84–1.80) | 39.86–1.50 (1.53–1.50) |
| Unique reflections | 63,312 (2,865) | 28,245 (1,381) | 49,739 (2,476) |
| Completeness, % | 92.7 (86.2) | 98.1 (82.0) | 99.9 (100) |
| Multiplicity | 3.7 (3.4) | 3.6 (2.4) | 7.5 (7.4) |
| Rmerge, % | 12.1 (65.7) | 8.8 (16.6) | 12.9 (128.4) |
| Rpim, % | 7.4 (42.1) | 5.1 (11.8) | 5.1 (50.8) |
| CC (1/2) | 0.991 (0.662) | 0.992 (0.905) | 0.995 (0.721) |
| I/σ (I) | 9.8 (3.0) | 9.3 (4.3) | 9.1 (1.9) |
| Refinement | |||
| Resolution, Å | 33.59–1.35 (1.39–1.35) | 33.59–1.80 (1.85–1.80) | 29.21–1.50 (1.54–1.50) |
| Total reflections | 63,270 (4,552) | 28,243 (1,765) | 49,737 (3,695) |
| Completeness, % | 92.9 (89.8) | 98.1 (83.7) | 99.9 (100) |
| Rwork, % | 14.2 (27.9) | 19.0 (21.4) | 17.3 (25.9) |
| Rfree, % | 16.2 (29.4) | 23.2 (23.3) | 20.9 (32.3) |
| Wilson B, Å2 | 10.0 | 10.3 | 16.1 |
| Average B-factors, Å2 | |||
| Overall | 14.7 (2,884 atoms) | 16.6 (2,871 atoms) | 24.7 (2,739 atoms) |
| Protein | 12.7 (2,440 atoms) | 14.9 (2,417 atoms) | 23.1 (2,426 atoms) |
| Ligand | 9.7 (72 atoms) | 25.5 (88 atoms) | 44.3 (76 atoms) |
| Water | 29.0 (372 atoms) | 26.2 (366 atoms) | 33.9 (237 atoms) |
| rms deviations | |||
| rmsd bonds, Å | 0.007 | 0.010 | 0.014 |
| rmsd angles, ° | 1.40 | 1.50 | 1.65 |
| CC (Fo-Fc) | 0.97 | 0.94 | 0.97 |
| CC (Fo-Fc free) | 0.97 | 0.90 | 0.95 |
| Ramachandran | 100% favored (no outliers) | 99.1% favored (1 outlier) | 99.1% favored (no outlier) |
| Clash score | 1.79 | 5.80 | 4.00 |
| Molprobity score | 0.94 | 1.32 | 1.19 |