Table 1.
Data collection and refinement statistics for the WT and mutant mIPS
| Data set | WT | K367A | K278A | N255A | WT+5-keto-G-6-P |
|---|---|---|---|---|---|
| Space group | I222 | I222 | I222 | P21 | I222 |
| Unit cell parameters | |||||
| a (Å) | 82.47 | 82.07 | 82.26 | 91.51 | 82.73 |
| b (Å) | 89.50 | 89.28 | 89.94 | 88.04 | 89.54 |
| c (Å) | 104.62 | 104.97 | 104.87 | 103.73 | 104.94 |
| β ° | 94.9 | ||||
| Diffraction limit (Å) | 1.7 | 1.9 | 2.0 | 2.6 | 2.0 |
| Number of reflections | 43,214 | 29,996 | 26,096 | 46,723 | 26,667 |
| I/s(I) (last shell) | 13.8 (2.1) | 14.4 (3.6) | 7.77 (2.4) | 5.5 (1.5) | 8.6 (1.8) |
| Complete % (last shell) | 98.1 (94.9) | 96.8 (91.8) | 97.6 (95.8) | 99.0 (90.0) | 99.6 (99.7) |
| Redundancy | 4.2 (2.3) | 3.4 (2.2) | 2.5 (1.2) | 3.1 (1.8) | 3.1 (1.9) |
| Rmerge (last shell) | 0.061 (0.34) | 0.040 (0.21) | 0.088 (0.32) | 0.174 (0.82) | 0.101 (0.81) |
| Resolution (Å) | 40.0–1.7 | 40.0–1.9 | 40.0–2.0 | 40.0–2.6 | 40.0–2.0 |
| R-factor | 0.201 | 0.177 | 0.218 | 0.188 | 0.197 |
| Rfree | 0.243 | 0.229 | 0.283 | 0.262 | 0.248 |
| Protein B-factor (Å2) | 26.6 | 21.1 | 27.7 | 15.1 | 24.8 |
| Disordered residues | 14 | 16 | 15 | 0 | 16 |
| Water molecules | 235 | 234 | 235 | 486 | 219 |
| Water B-factor (Å2) | 39.3 | 31.5 | 36.7 | 16.3 | 36.4 |
| Ligand B-factor (Å2) | |||||
| NAD | 28.3 | 14.7 | 23.7 | 17.2 | 31.9 |
| PEG | 39.3 | 38.7 | 47.7 | - | 33.6 |
| PO4/Glyc/G-6-P | 21.7 | 14.9/26.2 | 23.9/42.4 | 11.2/48.2 | 20.1/17.5 |
| RMSD | |||||
| Bond lengths (Å) | 0.016 | 0.015 | 0.018 | 0.017 | 0.016 |
| Bond angles (deg) | 1.662 | 1.533 | 1.927 | 1.773 | 1.796 |
| Chiral angles (deg) | 0.104 | 0.099 | 0.115 | 0.112 | 0.111 |
| Ramachandran | |||||
| Preferred | 97.1 | 97.2 | 97.1 | 92.1 | 97.1 |
| Allowed | 2.3 | 2.2 | 2.3 | 6.3 | 2.3 |
| Generous/disallowed | 0.6 | 0.6 | 0.6 | 1.6 | 0.6 |