Table S1.
Crystallographic statistics
| Structure | ||
| Crystallographic parameters | {(CeuE)3-[Fe(bisDHBS)]2−2[Fe]} Crystal II | {(CeuE)3[Fe(bisDHBS)]2−[Fe(DHBS)2]3−2} Crystal III |
| Data collection | ||
| Beamline | Diamond I04-1 | Diamond I02 |
| Wavelength, Å | 0.920 | 0.979 |
| Space group | P1 | P1 |
| Cell parameters, Å | a = 58.46, b = 63.02, c = 67.01 | a = 58.07, b = 63.09, c = 67.16 |
| Cell parameters, ° | α = 83.36, β = 76.57, γ = 78.24 | α = 83.09, β = 76.90, γ = 79.21 |
| Resolution range, Å | 65.01–1.90 | 65.19–2.10 |
| Number of reflections | 308,233 | 107,607 |
| Unique reflections | 70,279 | 51,094 |
| Monomers in AU | 3 | 3 |
| Completeness, %* | 98.1 (96.1) | 96.3 (95.4) |
| I/I(σ) | 17.5 (2.2) | 7.7 (1.7) |
| CC(1/2) | 0.996 (0.683) | 0.957 (0.541) |
| Average multiplicity | 4.4 (4.2) | 2.1 (2.1) |
| Rmerge, %† | 9.5 (89.5) | 9.1 (80.7) |
| Refinement statistics | ||
| %age Rfree reflections | 5 | 5 |
| (%)Rcryst = Σ∣∣Fo∣−∣Fc∣ ∣/Σ∣Fo∣, % | 22.7 | 21.8 |
| Free R factor, % | 26.4 | 25.9 |
| Bond distances,‡ Å | 0.015 (0.019) | 0.013 (0.019) |
| Bond angles, ° | 1.775 (1.995) | 1.653 (2.001) |
| Chiral centers, Å3 | 0.104 (0.200) | 0.096 (0.200) |
| Planar groups, Å | 0.010 (0.021) | 0.009 (0.021) |
| Average B values | ||
| Main chain, Å2 | 41.0 | 29.7 |
| Side chain B, Å2 | 45.1 | 33.7 |
| Ramachandran plot | ||
| Preferred regions, % | 95.3 | 95.4 |
| Allowed regions, % | 3.9 | 4.0 |
| Outliers, % | 0.8 | 0.6 |
| PDB ID code | 5ADW | 5ADV |
*
Values in parentheses correspond to the highest resolution shell.
†
Rmerge is defined as 100 × Σ∣I − <I>∣/ Σ I, where I is the intensity of the reflection.
‡
rms deviations from ideal geometry (target values are given in parentheses).