Table 1

Diffraction data and phasing statistics for the OspA–Fab 184.1 complex

DatasetCys-84-ICys-84-IIK2PtCl4KIPb(CH3)3
Observed reflections, no.155,965254,71987,30470,48889,601
Unique reflections, no.36,73158,87020,83717,41923,461
Resolution limit, Å2.301.952.802.852.70
Completeness, %*97.9  (86.4)97.1  (88.3)98.2  (96.9)88.5  (91.0)99.3  (99.0)
Rmerge, %5.2  (22.4)4.8  (21.6)8.0  (21.7)8.6  (19.5)6.9  (23.2)
Riso, %6.810.56.6
Phasing power1.61  (1.69)1.241.09  (1.37)
  • * Data for reflections in the last shell for the given resolution limit are in parentheses. The shell width is ≈0.1 Å. 

  • Rmerge indicates agreement of individual reflection measurements over the set of unique averaged reflections: Rmerge = Σh Σi |I(h)iI(h)|/Σh ΣiI(h)i, where h is the Miller index and i indicates individual observed reflections, including those in symmetry equivalent positions. Riso indicates agreement of native and derivative structure factures: Riso = Σh |FP(h) − FPH(h)|/ΣhFP(h). 

  • Phasing power is the mean heavy-atom structure factor amplitude divided by the mean lack-of-closure error. Larger values usually indicate better calculated experimental phases. For platinum and lead derivatives, the phasing power for the anomalous component is given in parentheses.