Table 4. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Unliganded StTP | StTP–THM | StTP–URI | |
|---|---|---|---|
| PDB entry | 4xr5 | 4yek | 4yyy |
| Resolution range (Å) | 47.72–2.05 (2.09–2.05) | 39.02–2.55 (2.59–2.55) | 48.06–2.43 (2.49–2.43) |
| Completeness (%) | 95.5 | 97.4 | 92.5 |
| No. of reflections | |||
| Working set | 51931 (2609) | 61417 (2735) | 36033 (2371) |
| Test set | 2735 (138) | 3274 (138) | 1897 (125) |
| Final R cryst | 0.221 (0.336) | 0.176 (0.362) | 0.204 (0.356) |
| Final R free | 0.247 (0.386) | 0.215 (0.436) | 0.272 (0.448) |
| Cruickshank DPI (Å) | 0.17 | 0.25 | 0.28 |
| No. of non-H atoms | |||
| Protein | 6582 | 6580 | 6580 |
| Ion | 1 | — | — |
| Ligand | 37 | 96 | 83 |
| Water | 89 | 86 | 44 |
| Total | 6709 | 6812 | 6707 |
| R.m.s. deviations | |||
| Bonds (Å) | 0.009 | 0.010 | 0.008 |
| Angles (°) | 1.275 | 1.325 | 1.157 |
| Average B factors (Å2) | |||
| Protein | 51.9 | 67.4 | 74.0 |
| Ion | 60.5 | — | — |
| Ligand | 61.3 | 93.9 | 81.0 |
| Water | 47.1 | 60.1 | 67.2 |
| Ramachandran plot | |||
| Most favoured (%) | 97.83 | 96.58 | 96.01 |
| Allowed (%) | 0.11 | 0.00 | 0.00 |