Table 1.

X-ray data collection and refinement statistics.

Afu_CBC–cycAAfu_CBC–cccAAn_CBC–cccAAn_CBC HapEP88LcycA
Crystal parameter
 Space groupP212121P212121P212121P212121
 Cell constantsa = 51.57 Åa = 51.48 Åa = 65.68 Åa = 72.15 Å
b = 75.51 Åb = 83.74 Åb = 72.01 Åb = 103.50 Å
c = 142.94 Åc = 148.42 Åc = 148.45 Åc = 159.71 Å
 Subunits/AUa1 Af_CBC1 Af_CBC1 An_CBC3 An_CBCs
1 DNA duplex1 DNA duplex1 DNA duplex1 DNA duplex
Data collection
 Beam lineX06SA, SLSX06SA, SLSX06SA, SLSX06SA, SLS
 Wavelength (Å)
 Resolution range (Å)b48–2.6 (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 observations63,420157,892169,021271,549
 No. of unique reflectionsc17,52629,23936,04752,851
 Completeness (%)b98.4 (99.6)99.7 (99.8)98.7 (99.3)98.0 (98.4)
 Rmerge (%)b,d4.5 (50.9)4.4 (58.9)5.1 (56.5)7.0 (59.8)
 I/σ (I)b19.0 (2.6)21.2 (2.9)16.0 (2.2)10.5 (1.7)
Refinement (REFMAC5)
 Resolution range (Å)30–2.630–2.330–2.230–2.3
 No. of refl. working set16,63627,76534,23250,185
 No. of refl. test set8761,4611,8022,641
 No. of non-hydrogen3,1323,1673,3576,811
 Solvent (H2O, Cl)256912461
 Rwork/Rfree (%)e19.2/23.218.7/21.119.5/21.822.1/25.4
 rmsd bond/angle (Å)/(°)f0.002/0.9910.003/1.0110.002/1.0330.007/1.331
 Average B-factor (Å2)
 Ramachandran plot (%)g98.0/2.0/0.098.3/1.7/0.098.5/1.5/0.097.5/2.5/0.0
PDB accession code6Y356Y366Y376Y39
  • a Asymmetric unit.

  • b The values in parentheses for resolution range, completeness, Rmerge, and I/σ (I) correspond to the highest resolution shell.

  • c Data reduction was carried out with XDS and from a single crystal. Friedel pairs were treated as identical reflections.

  • d 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.

  • e 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.

  • f Deviations from ideal bond lengths/angles.

  • g Percentage of residues in favored region/allowed region/outlier region.