Table 2. Structure solution and refinement.
Values in parentheses are for the outer shell.
| BR1 | BR2 | Thaumatin | Lysozyme | Thermolysin | Maelstrom | |
|---|---|---|---|---|---|---|
| Resolution range () | 20.012.29 | 19.732.57 | 20.001.20 | 20.001.59 | 20.001.27 | n.d. |
| No. of reflections, working set | 9318 | 6924 | 77618 | 21804 | 76712 | n.d. |
| No. of reflections, test set | 480 | 365 | 3972 | 1182 | 3958 | n.d. |
| Final R cryst | 0.232 | 0.193 | 0.133 | 0.213 | 0.143 | n.d. |
| Final R free | 0.239 | 0.218 | 0.151 | 0.265 | 0.166 | n.d. |
| Cruickshank DPI | 0.0988 | 0.3826 | 0.0311 | 0.1509 | 0.0467 | n.d. |
| No. of non-H atoms | ||||||
| Protein | 1612 | 1677 | 1640 | 2014 | 2448 | n.d. |
| Ion | 5 | n.d. | ||||
| Ligand | 95 | 20 | 10 | 14 | 31 | n.d. |
| Water | 10 | 290 | 181 | 326 | n.d. | |
| Total | 1717 | 1697 | 1940 | 2209 | 2810 | n.d. |
| R.m.s. deviations | ||||||
| Bonds () | 0.012 | 0.012 | 0.028 | 0.008 | 0.007 | n.d. |
| Angles () | 1.59 | 1.46 | 2.18 | 1.27 | 1.32 | n.d. |
| Average B factors (2) | ||||||
| Protein | 39.2 | 29.5 | 13.7 | 16.9 | 16.5 | n.d. |
| Ion | 16.0 | n.d. | ||||
| Ligand | 41.3 | 22.6 | 10.9 | 24.3 | 35.4 | n.d. |
| Water | 42.6 | 29.4 | 26.0 | 28.7 | n.d. | |
| Total | 39.4 | 29.1 | 15.2 | 17.3 | 17.5 | n.d. |
| Ramachandran plot | ||||||
| Most favoured (%) | 97.1 | 98.4 | 99.0 | 98.0 | 96.8 | n.d. |
| Allowed (%) | 2.8 | 1.6 | 1.0 | 2.0 | 3.2 | n.d. |
| PDB code | 5a44 | 5a45 | 5a47 | 5a3z | 5a3y | |