Table 1

Crystal details, data collection, and final refinement parameters

Unit cell dimensionsa = 30.14 Å, c = 39.40 Å
Space groupP64
No observations42095
No unique reflections2978
Resolution range (Å)16–1.55
Rmerge (%)5.5  (24.3)1-a
Completeness (%)99.5  (97.3)1-a
I/ςI36.6  (4.3)1-a
No. of water molecules19 full occupancy and 2 half occupancy
Rall (%)21.59
Rfree (%)26.15
RMSD from ideal geometry of final model distances
 Bonds (Å)0.012  (0.03)1-b
 Angles (Å)0.021  (0.05)1-b
 Planes (Å)0.057  (0.10)1-b
Average B values (Å2)
 Bases16
 Sugars19
 Phosphates23
 Intercalated 5-F-9-amino-DACA: acridine ring20
 End-stacked 5-F-9-amino-DACA: acridine ring14
 Water
  Full occupancy26
  Half occupancy22

  • ↵1-a  Values in parentheses are for the last shell, 1.61–1.55 Å.

  • ↵1-b  Target values are in parentheses.