Table 1

Data and refinement statistics.

Data statistics
Wavelength (Å)Resolution range (Å)Unique reflectionsCompleteness (%)Rmerge
1.907420.0–2.521,32392.10.039
1.741820.0–2.522,05095.30.046
1.739820.0–2.521,83094.30.066
1.549820.0–2.522,52997.30.054
1.541820.0–1.854,58290.10.067
Refinement statistics
Protein non-hydrogen atoms5537
Solvent molecules776
Resolution range (Å)20.0 to 1.8
Total reflections (F > 1σF)52,333
Total reflections used inR free 2647
R cryst 0.180
R free 0.235
Rmsd of bond distances (Å)0.009
Rmsd of angles (°)2.21
Average B–protein and metal clusters (Å2)12.4
AverageB–solvent (Å2)36.9
  • Rmerge = Σhkli(|Ihkl,i– 〈Ihkl〉|)]/Σhkl,iIhkl〉, where Ihkl is the intensity of an individual measurement of the reflection with indices hkl and 〈Ihkl〉 is the mean intensity of that reflection.