Table S2.
Data collection and refinement statistics
| Statistic | TtuA-4Fe4S complex | TtuA-FeS-AMPPNP complex | TtuA-TtuB (G65C) complex* |
| Data collection | |||
| Diffraction source | BL32XU, Spring-8 | BL17A, Photon Factory | NW3A, Photon Factory |
| Temperature, K | 100 | 100 | 100 |
| Space group | P6122 | P6122 | P1 |
| Unit-cell parameters, Å | a and b = 93.9; c = 264.5 | a and b = 92.9; c = 266.9 | a = 54.1; b = 93.9; c = 97.5; α = 109.2; β = 104.6; γ = 106.9 |
| Wavelength, Å | 0.98 | 1.35 | 1.28251 |
| Mosaicity, ° | 0.094 | 0.056 | 0.414 |
| Resolution range, Å | 50.0–2.75 (2.91–2.75) | 46.5–2.70 (2.86–2.70) | 47.8–2.50 (2.65–2.50) |
| Total no. of reflections | 195,685 | 274,464 | 207,808 |
| No. of unique reflections | 18,794 | 35,452 | 105,373 |
| Completeness, % | 99.9 (99.9) | 99.8 (98.8) | 94.9 (93.2) |
| Multipicity | 10.4 (10.5) | 7.7 (7.6) | 1.97 (1.87) |
| Average I/σ(I) | 21.6 (4.30) | 18.0 (2.74) | 16.24 (2.79) |
| Rmeas, %† | 8.4 (57.4) | 9.2 (77.3) | 5.5 (39.6) |
| Rsym, %‡ | 7.9 (54.6) | 8.6 (72.1) | 3.9 (28.0) |
| CC1/2, % | 99.9 (92.4) | 99.9 (85.6) | 99.8 (85.8) |
| Overall B factor from Wilson plot, Å2 | 62 | 60 | 51 |
| Data refinement | |||
| Resolution range, Å | 47.96–2.75 (2.90–2.75) | 46.46–2.70 (2.84–2.70) | 47.85–2.50 (2.55–2.50) |
| No. of reflections | 18,794 (2,580) | 19,685 (2,704) | 53,904 (2,561) |
| Rwork, %§ | 21.9 (26.9) | 21.6 (27.0) | 19.6 (25.4) |
| Rfree, %¶ | 25.7 (30.8) | 23.7 (31.0) | 24.7 (32.9) |
| Protomers per asymmetric unit | 1 | 1 | 8‖ |
| No. of atoms | |||
| Protein | 2,328 | 2,397 | 11,741 |
| Ligands | 40 | 77 | 47 |
| Solvent | 25 | 39 | 81 |
| rmsd | |||
| Bond, Å | 0.01 | 0.009 | 0.003 |
| Angle, ° | 1.319 | 0.96 | 0.678 |
| Ramachandran plot | |||
| Favored, % | 97.22 | 97.31 | 98.05 |
| Allowed, % | 2.78 | 2.69 | 1.95 |
| Outliers, % | 0 | 0 | 0 |
| Clashscore | 6.5 | 7.07 | 5.03 |
| PDB ID code | 5B4F | 5B4E | 5GHA |
Values for the outer shell are given in parentheses.
The statistics for the TtuA-TtuB(G65C) complex are from our previous report (34).
Rmeas = Σhkl{N(hkl)/N(hkl) − 1}1/2Σi|Ii(hkl)-I(hkl)|/ΣhklΣiIi(hkl), where Ii(hkl) and N(hkl) are the mean intensity of a set of equivalent reflections and the multiplicity, respectively.
Rsym= ΣhklΣi |Ii(hkl) − I(hkl)|/ΣhklΣiIi(hkl), where Ii(hkl) is the ith observation of reflection hkl and I(hkl) is the weighted average intensity for all observations I of reflection hkl.
Rwork (%) = Σhkl||Fobs(hkl)| − |Fcalc(hkl)||/Σhkl|Fobs(hkl)|.
Rfree (%) = Rwork calculated using 5% of the reflection data chosen randomly and omitted from the refinement.
Four copies of the TtuA-TtuB heterodimer were located in an asymmetric unit.