Table 1.
X-ray data collection and refinement statistics.
| Afu_CBC–cycA | Afu_CBC–cccA | An_CBC–cccA | An_CBC HapEP88L–cycA | |
|---|---|---|---|---|
| Crystal parameter | ||||
| Space group | P212121 | P212121 | P212121 | P212121 |
| Cell constants | a = 51.57 Å | a = 51.48 Å | a = 65.68 Å | a = 72.15 Å |
| b = 75.51 Å | b = 83.74 Å | b = 72.01 Å | b = 103.50 Å | |
| c = 142.94 Å | c = 148.42 Å | c = 148.45 Å | c = 159.71 Å | |
| Subunits/AUa | 1 Af_CBC | 1 Af_CBC | 1 An_CBC | 3 An_CBCs |
| 1 DNA duplex | 1 DNA duplex | 1 DNA duplex | 1 DNA duplex | |
| Data collection | ||||
| Beam line | X06SA, SLS | X06SA, SLS | X06SA, SLS | X06SA, SLS |
| Wavelength (Å) | 1.0 | 1.0 | 1.0 | 1.0 |
| Resolution range (Å)b | 48–2.6 (2.7–2.6) | 48–2.3 (2.4–2.3) | 48–2.2 (2.3–2.2) | 49–2.3 (2.4–2.3) |
| No. of observations | 63,420 | 157,892 | 169,021 | 271,549 |
| No. of unique reflectionsc | 17,526 | 29,239 | 36,047 | 52,851 |
| Completeness (%)b | 98.4 (99.6) | 99.7 (99.8) | 98.7 (99.3) | 98.0 (98.4) |
| Rmerge (%)b,d | 4.5 (50.9) | 4.4 (58.9) | 5.1 (56.5) | 7.0 (59.8) |
| I/σ (I)b | 19.0 (2.6) | 21.2 (2.9) | 16.0 (2.2) | 10.5 (1.7) |
| Refinement (REFMAC5) | ||||
| Resolution range (Å) | 30–2.6 | 30–2.3 | 30–2.2 | 30–2.3 |
| No. of refl. working set | 16,636 | 27,765 | 34,232 | 50,185 |
| No. of refl. test set | 876 | 1,461 | 1,802 | 2,641 |
| No. of non-hydrogen | 3,132 | 3,167 | 3,357 | 6,811 |
| Solvent (H2O, Cl−) | 25 | 69 | 124 | 61 |
| Rwork/Rfree (%)e | 19.2/23.2 | 18.7/21.1 | 19.5/21.8 | 22.1/25.4 |
| rmsd bond/angle (Å)/(°)f | 0.002/0.991 | 0.003/1.011 | 0.002/1.033 | 0.007/1.331 |
| Average B-factor (Å2) | 64.0 | 64.2 | 55.5 | 68.2 |
| Ramachandran plot (%)g | 98.0/2.0/0.0 | 98.3/1.7/0.0 | 98.5/1.5/0.0 | 97.5/2.5/0.0 |
| PDB accession code | 6Y35 | 6Y36 | 6Y37 | 6Y39 |
Asymmetric unit.
The values in parentheses for resolution range, completeness, Rmerge, and I/σ (I) correspond to the highest resolution shell.
Data reduction was carried out with XDS and from a single crystal. Friedel pairs were treated as identical reflections.
Rmerge(I) = ΣhklΣj|I(hkl)j − <I(hkl)>|/Σhkl Σj I(hkl)j, where I(hkl)j is the jth measurement of the intensity of reflection hkl and <I(hkl)> is the average intensity.
R = Σhkl||Fobs| − |Fcalc||/Σhkl |Fobs|, where Rfree is calculated without a sigma cutoff for a randomly chosen 5% of reflections, which were not used for structure refinement and Rwork is calculated for the remaining reflections.
Deviations from ideal bond lengths/angles.
Percentage of residues in favored region/allowed region/outlier region.