Table 4. Structure refinement.
Values in parentheses are for the outer shell.
| State III | State IV | |
|---|---|---|
| Resolution range (Å) | 30.27–3.00 | 41.11–2.60 |
| Completeness (%) | 95.68 | 76.92 |
| σ Cutoff | 0 | 0 |
| No. of reflections, working set | 7719 | 8779 |
| No. of reflections, test set | 860 | 972 |
| Final R cryst | 0.231 | 0.219 |
| Final R free | 0.286 | 0.282 |
| No. of non-H atoms | ||
| Protein | 2852 | 2813 |
| Ion | 1 | 3 |
| Water | — | 46 |
| Total | 2853 | 2862 |
| R.m.s. deviations | ||
| Bonds (Å) | 0.003 | 0.004 |
| Angles (°) | 0.856 | 0.933 |
| Average B factors (Å2) | ||
| Protein | 77.5 | 50.1 |
| Ion | 100.1 | 63.39 |
| Water | — | 36.2 |
| Total | 77.5 | 49.99 |
| Ramachandran plot | ||
| Favoured regions (%) | 88.16 | 93.33 |
| Additionally allowed (%) | 8.95 | 4.80 |
| Outliers (%) | 2.89† | 1.87† |
†
Most of the residues with main-chain conformation outliers are prolines or glycines; others either form hydrogen bonds to other atoms that affect the main-chain conformation or are located in turns and adjacent to prolines or glycines.