TABLE 1.
Data collection and refinement statistics
Ramachandran plot was calculated using MOLPROBITY. Numbers in parentheses refer to the highest resolution shell. In both cases, calculations of the Rfree values were performed using a subset containing 5% of the total number of reflections, chosen at random.
| PDB code | 3s7e | 3s7i |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 1.5418 | 0.9792 |
| Unit cell (Å) | a = b = 93.4, c = 237.1 | a = b = 92.9, c = 231.6 |
| Space group | R3 | R3 |
| Solvent content (%) | 41 | 39 |
| Resolution range (Å) | 50.0–2.7 | 50.0–2.35 |
| Highest resolution shell (Å) | 2.70–2.75 | 2.39–2.35 |
| Unique reflections | 19169(680) | 31048(1563) |
| Redundancy | 3.1(3.1) | 5.6(5.3) |
| Completeness (%) | 92.1(64.8) | 100.0(100.0) |
| Rmerge (%) | 5.3(15.9) | 8.8(62.8) |
| Average I/σ(I) | 18.5(6.6) | 30.6(3.4) |
| Refinement | ||
| R (%) | 23.6 | 20.5 |
| Rfree (%) | 26.0 | 24.4 |
| Mean B value (Å2) | 29.0 | 54.1 |
| B from Wilson plot (Å2) | 34.1 | 49.3 |
| RMS deviation bond lengths (Å) | 0.011 | 0.019 |
| RMS deviation bond angles (°) | 1.3 | 1.7 |
| Number of amino acid residues | 732 | 733 |
| Number of water molecules | 28 | 133 |
| Number of ions/ligands | 2 | 2 |
| Ramachandran plot | ||
| Most favored regions (%) | 95.1 | 98.3 |
| Additional allowed regions (%) | 4.9 | 1.7 |