Table 3. Structure solution and refinement.
Values in parentheses are for the outer shell.
| PDB code | 4fzi | 4gie | 4f40 | 4g5d |
|---|---|---|---|---|
| Resolution range () | 50.02.60 (2.702.60) | 29.91.25 (1.281.25) | 46.21.60 (1.641.60) | 46.21.80 (1.851.80) |
| Completeness (%) | 99.7 (99.5) | 94.7 (81.0) | 98.7 (90.2) | 96.5 (86.7) |
| Cutoff | F > 0.0(F) | F > 0.0(F) | F > 0.0(F) | F > 0.0(F) |
| No. of reflections, working set | 19335 (1298) | 75882 (4543) | 89114 (2444) | 61405 (2307) |
| No. of reflections, test set | 988 (67) | 3826 (218) | 4466 (135) | 3097 (131) |
| Final R cryst | 0.186 (0.267) | 0.119 (0.170) | 0.154 (0.2151) | 0.172 (0.2219) |
| Final R free | 0.229 (0.354) | 0.136 (0.184) | 0.180 (0.2228) | 0.218 (0.2890) |
| No. of non-H atoms | ||||
| Protein | 4252 | 2309 | 4366 | 4402 |
| Ion | 5 | 4 | 1 | 0 |
| Ligand | 0 | 48 | 98 | 96 |
| Water | 84 | 413 | 674 | 860 |
| Total | 4361 | 2774 | 5139 | 5358 |
| R.m.s. deviations | ||||
| Bonds () | 0.013 | 0.007 | 0.014 | 0.009 |
| Angles () | 1.497 | 1.448 | 1.540 | 1.332 |
| Average B factors (2) | ||||
| Wilson B | 39.8 | 12.3 | 19.7 | 17.6 |
| Protein | 36.1 | 7.4 | 13.1 | 12.1 |
| Ion | 65.6 | 5.8 | 49.9 | |
| Ligand | 4.3 | 27.4 | 9.9 | |
| Water | 25.6 | 20.6 | 26.8 | 27.8 |
| Ramachandran plot | ||||
| Most favoured (%) | 95.74 | 97.43 | 98.33 | 97.60 |
| Allowed (%) | 4.07 | 2.57 | 1.30 | 1.99 |
| Asymmetric unit content | 2 chains | 1 chain | 2 chains | 2 chains |
| B-factor refinement | Isotropic | Anisotropic | Isotropic | Isotropic |
| TLS refinement | Yes, two groups | No | Yes, ten groups | Yes, ten groups |