Table 2. Crystallographic statistics: wild type Fe-n-Lic complexes.
| Data collection | |||
| Structure | CeuE-[FeIII(5-LICAM)]− | CeuE-[FeIII(6-LICAM)]− | CeuE-[FeIII(8-LICAM)]− |
| Beamline | Diamond 104 | Diamond 104 | Diamond 104 |
| Wavelength (Å) | 0.979 | 0.979 | 0.979 |
| Space group | P212121 | P212121 | P212121 |
| Cell parameters (Å) | a = 61.52 | a = 61.37 | a = 42.98 |
| b = 67.51 | b = 66.08 | b = 55.98 | |
| c = 69.52 | c = 68.96 | c = 140.08 | |
| Resolution range (Å) | 46.07–1.74 | 44.96–2.04 | 55.98–1.32 |
| Observations | 190469 | 146372 | 457991 |
| Unique Reflections | 30349 | 18467 | 77761 |
| Monomers in AU | 1 | 1 | 1 |
| Completeness %a | 99.8 (99.6) | 100.0 (100.0) | 99.4 (76.0) |
| I/I (σ)a | 19.7 (2.7) | 9.6 (1.7) | 11.0 (1.3) |
| CC (1/2)a,b | 0.999 (0.853) | 0.993 (0.583) | 0.998 (0.536) |
| Average Multiplicity a | 6.3 (6.5) | 7.9 (8.2) | 5.9 (3.1) |
| Rmerge (%)a,b,c | 5.5 (71.9) | 20.6 (123.6) | 8.3 (85.1) |
| Refinement statistics | |||
| % Rfree reflections | 5 | 5 | 5 |
| %Rcryst (%) | 17.8 | 21.3 | 14.0 |
| Free R factor (%) | 22.8 | 26.3 | 18.1 |
| Bond distances (Å)d | 0.019 (0.019) | 0.014 (0.019) | 0.020 (0.019) |
| Bond angles (°)d | 1.959 (1.994) | 1.638 (1.997) | 1.960 (1.999) |
| Chiral centers (Å3) d | 0.118 (0.200) | 0.094 (0.200) | 0.133 (0.200) |
| Planar groups (Å) d | 0.010 (0.020) | 0.007 (0.021) | 0.010 (0.021) |
| Average B value (Å2) | 27.7 | 23.4 | 13.9 |
| Main chain (Å2) | 25.3 | 23.3 | 11.0 |
| Side chain B (Å2) | 30.1 | 19.4 | 14.8 |
| No. of waters | 266 | 80 | 412 |
| Ramachandran Plot | |||
| Preferred regions % | 89.5 | 96.4 | 97.8 |
| Allowed regions % | 10.5 | 3.2 | 2.2 |
| Outliers % | 0 | 0.4 | 0 |
| PDB code | 5A5D | 5A5V | 5AD1 |