Table 1. X-ray data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell (2.312.21 for wild-type Mt-NMNAT , 2.001.90 for the Arg11Lys mutant and 2.402.30 for the Arg47Glu mutant).
| Wild-type Mt-NMNAT | Arg11Lys Mt-NMNAT | Arg47Glu Mt-NMNAT | |
|---|---|---|---|
| PDB code | 4yp5 | 4yp6 | 4yp7 |
| Bound ligand | NADP | NADP | NADP |
| Crystal data | |||
| Space group | P3121 [No. 152] | P3121 [No. 152] | P3121 [No. 152] |
| Unit-cell parameters | |||
| a = b () | 124.59 | 124.47 | 124.45 |
| c () | 111.96 | 112.38 | 111.94 |
| = () | 90 | 90 | 90 |
| () | 120 | 120 | 120 |
| Diffraction data | |||
| Wavelength () | 1.000 | 1.100 | 1.000 |
| Resolution limit () | 2.21 | 1.90 | 2.30 |
| R merge (%) | 5.2 (25.5) | 7.8 (47.1) | 6.0 (21.7) |
| I/(I) | 15.7 (4.8) | 11.8 (2.4) | 18.8 (6.1) |
| Completeness (%) | 89.3 (87.0) | 98.2 (97.2) | 93.1 (93.3) |
| Model refinement | |||
| Unique reflections used | 43.177 | 74.179 | 39.652 |
| Resolution range () | 20.02.21 | 20.01.90 | 15.02.30 |
| R work (%) | 18.1 | 17.5 | 19.0 |
| R free (%) | 19.5 | 18.8 | 20.8 |
| Ramachandran plot | |||
| Outlier residues | 0 | 0 | 0 |
| Allowed residues | 3 | 3 | 0 |
| Favoured residues | 496 | 498 | 494 |
| No. of water molecules | 152 | 497 | 155 |
| R.m.s.d., bond lengths () | 0.012 | 0.012 | 0.012 |
| R.m.s.d., bond angles () | 1.59 | 1.58 | 1.57 |