Table 5. Structure solution and refinement of complexes of human E105αQ GTPSCS.
Values in parentheses are for the outer shell.
| Ligand(s) | Mg2+-succinyl-phosphate and desulfo-CoA | Mg2+-succinate and CoA | CoA (phosphorylated GTSSCS) |
|---|---|---|---|
| PDB code | 7msr | 7mss | 7mst |
| Resolution range (Å) | 39.13–1.58 (1.60–1.58) | 53.01–1.75 (1.77–1.75) | 46.34–1.61 (1.63–1.61) |
| Completeness (%) | 97.54 (67.00) | 96.80 (92.00) | 99.14 (96.00) |
| σ Cutoff | 1.34 | 1.33 | 1.33 |
| No. of reflections, working set | 90981 (2008) | 66430 (1989) | 87292 (2704) |
| No. of reflections, test set | 6027 (86) | 4846 (81) | 5869 (149) |
| Final R cryst | 0.199 (0.433) | 0.202 (0.416) | 0.178 (0.334) |
| Final R free | 0.221 (0.466) | 0.227 (0.460) | 0.194 (0.343) |
| Coordinate error, maximum-likelihood (Å) | 0.25 | 0.26 | 0.20 |
| No. of non-H atoms | |||
| Protein | 5352 | 5269 | 5320 |
| Ligand | 164 | 155 | 143 |
| Water | 299 | 273 | 445 |
| Total | 5739 | 5628 | 5839 |
| R.m.s. deviations from ideal values | |||
| Bond lengths (Å) | 0.003 | 0.004 | 0.004 |
| Angles (°) | 0.59 | 0.71 | 0.69 |
| Average temperature factors (Å2) | |||
| Protein | 36.7 | 38.4 | 27.4 |
| Ligand | 36.1 | 33.2 | 27.5 |
| Water | 40.9 | 38.9 | 33.2 |
| Ramachandran plot (%) | |||
| Favoured regions | 97.84 | 98.28 | 98.26 |
| Allowed | 2.01 | 1.58 | 1.45 |
| Outliers | 0.14 | 0.14 | 0.29 |