Table 1.
Diffraction data and phasing statistics for the OspA–Fab 184.1 complex
| Dataset | Cys-84-I | Cys-84-II | K2PtCl4 | KI | Pb(CH3)3 |
|---|---|---|---|---|---|
| Observed reflections, no. | 155,965 | 254,719 | 87,304 | 70,488 | 89,601 |
| Unique reflections, no. | 36,731 | 58,870 | 20,837 | 17,419 | 23,461 |
| Resolution limit, Å | 2.30 | 1.95 | 2.80 | 2.85 | 2.70 |
| 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, %† | 6.8 | 10.5 | 6.6 | ||
| Phasing power‡ | 1.61 (1.69) | 1.24 | 1.09 (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)i − I(h)|/Σh Σi I(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)|/Σh FP(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.