Table 3. Crystallographic statistics: H227 mutant.
| Data collection | |||
| Structure | H227L | H227L-[FeIII(5-LICAM)]− | H227A |
| Beamline | Diamond 103 | Diamond 102 | Diamond 103 |
| Wavelength (Å) | 0.976 | 0.979 | 0.976 |
| Space group | P1 | P1 | P1 |
| Cell parameters (Å) | a = 56.92 | a = 58.70 | a = 56.90 |
| b = 62.56 | b = 62.88 | b = 62.61 | |
| c = 67.79 | c = 69.87 | c = 67.79 | |
| Resolution range (Å) | 65.52–1.52 | 67.13–1.90 | 66.02–1.33 |
| Observations | 631986 | 254669 | 598024 |
| Unique Reflections | 189953 | 70811 | 192548 |
| Monomers in AU | 3 | 3 | 3 |
| Completeness %a | 95.4 (94.6) | 95.9 (96.0) | 99.8 (41.0) |
| I/I (σ)a | 9.5 (2.3) | 6.2 (1.3) | 11.8 (1.4) |
| CC (1/2)a,b | 0.996 (0.710) | 0.991 (0.418) | 0.998 (0.604) |
| Average Multiplicitya | 3.5 (3.5) | 3.4 (3.5) | 3.4 (3.0) |
| Rmerge (%)a,b,c | 6.0 (48.6) | 10.2 (95.6) | 4.1 (63.9) |
| Refinement statistics | |||
| % Rfree reflections | 5 | 5 | 5 |
| %Rcryst (%) | 18.5 | 17.1 | 14.8 |
| Free R factor (%) | 22.2 | 21.5 | 19.3 |
| Bond distances (Å)d | 0.024 (0.019) | 0.018 (0.019) | 0.033 (0.019) |
| Bond angles (°)d | 2.338 (1.983) | 2.002 (1.850) | 2.736 (1.985) |
| Chiral centers (Å3)d | 0.169 (0.200) | 0.114 (0.200) | 0.200 (0.200) |
| Planar groups (Å)d | 0.011 (0.021) | 0.009 (0.021) | 0.013 (0.021) |
| Average B value (Å2) | 25.7 | 34.8 | 25.2 |
| Main chain (Å2) | 25.3 | 32.5 | 23.4 |
| Side chain B (Å2) | 28.0 | 37.5 | 27.1 |
| No. of waters | 301 | 153 | 526 |
| Ramachandran Plot | |||
| Preferred regions % | 96.1 | 96.3 | 96.2 |
| Allowed regions % | 3.7 | 3.2 | 3.7 |
| Outliers % | 0.2 | 0.5 | 0.1 |
| PDB code | 5LWQ | 5TCY | 5MBQ |