Table 4. Structure solution and refinement.
Values in parentheses are for the highest resolution shell.
| MBP-DUSP1 CD in complex with DARPin off7 | MBP-DUSP1 CD in complex with DARPin 16 (MBP open form) | MBP-DUSP1 CD in complex with DARPin 16 (MBP closed form) | |
|---|---|---|---|
| Resolution range (Å) | 38.67–2.34 (2.37–2.34) | 36.44–2.22 (2.27–2.22) | 38.57–2.55 (2.66–2.55) |
| Completeness (%) | 99.3 | 99.3 | 99.3 |
| No. of reflections, working set | 75783 (2250) | 43109 (2439) | 22558 (2531) |
| No. of reflections, test set | 3728 (121) | 2135 (138) | 1098 (140) |
| Final R cryst | 0.186 | 0.154 | 0.183 |
| Final R free | 0.232 | 0.189 | 0.258 |
| No. of non-H atoms | |||
| Protein | |||
| MBP | 5640 | 2838 | 2805 |
| DUSP1 CD | 2254 | 1194 | 1134 |
| DARPin | 2335 | 951 | 960 |
| Ligands | |||
| Maltose | 23 | ||
| Sulfate | 115 | ||
| Phosphate | 5 | 5 | |
| Ethanol | 63 | ||
| Glycerol | 36 | ||
| PEG | 21 | 7 | |
| PG4 | 13 | ||
| PGE | 30 | ||
| Glycine | 15 | ||
| D-Alanine | 6 | ||
| Ethane-1,2-diol | 48 | 12 | |
| Water | 611 | 307 | 81 |
| Average B factors (Å2) | |||
| Protein | |||
| MBP | 37.1 | 32.6 | 48.0 |
| DUSP1 CD | 34.9 | 30.9 | 51.2 |
| DARPin | 39.1 | 29.3 | 50.2 |
| Ligands | |||
| Maltose | 43.5 | ||
| Sulfate | 56.1 | ||
| Phosphate | 22.0 | 43.1 | |
| Ethanol | 49.3 | ||
| Glycerol | 56.0 | ||
| PEG | 57.8 | 65.1 | |
| PG4 | 53.8 | ||
| PGE | 51.1 | ||
| Glycine | 56.5 | ||
| D-Alanine | 51.6 | ||
| Ethane-1,2-diol | 53.0 | 67.5 | |
| Water | 38.4 | 37.5 | 49.9 |
| R.m.s.d. from ideal geometry | |||
| Bond lengths (Å) | 0.008 | 0.007 | 0.008 |
| Bond angles (°) | 0.9 | 0.8 | 0.9 |
| Ramachandran plot | |||
| Favored regions (%) | 91.5 | 93.3 | 90.0 |
| Allowed regions (%) | 8.3 | 6.4 | 9.4 |
| Generously allowed region (%) | 0 | 0.2 | 0.4 |
| Outliers (%) | 0.2 | 0 | 0.2 |
| PDB code | 6d65 | 6d66 | 6d67 |