Table 1.
Details of data collection and heavy atom refinement
| Datasets | Wavelength, Å | Resolution, Å | Redundancy | Completeness, % | Rmerge, % | Rdiff, % | No. of sites | PP, acen | PP, cen | RCullis, iso, acen | RCullis, iso, cen |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Native 1, 2 | 0.95, 0.91 | 40–2.5, 40–1.9 | 3.9, 3.7 | 99.6, 99.7 | 5.1, 6.9 | — | — | — | — | — | — |
| HgCl2 | 0.82 | 40–3.0 | 4.0 | 98.1 | 5.9 | 26.5 | 2 | 0.77 | 0.64 | 0.88 | 0.81 |
| PtCl4 | 0.88 | 40–2.5 | 3.4 | 95.7 | 8.7 | 19.9 | 10 | 1.97 | 1.35 | 0.65 | 0.65 |
| Au(CN)2 | 1.54 | 25–2.5 | 4.0 | 98.4 | 6.9 | 18.3 | 7 | 0.73 | 0.61 | 0.89 | 0.87 |
| cisPt 1, 2 | 0.88, 1.54 | 40–2.5, 25–2.2 | 3.7, 3.2 | 97.9, 99.3 | 6.7, 7.7 | 12.0, 14.9 | 10, 9 | 1.58, 1.72 | 1.11, 1.21 | 0.71, 0.68 | 0.73, 0.67 |
| Re 1, 2 | 0.98, 1.54 | 40–2.5, 25–2.2 | 3.7, 4.1 | 98.8, 98.9 | 7.1, 6.8 | 16.8, 21.0 | 10, 11 | 1.21, 1.24 | 0.98, 1.02 | 0.77, 0.76 | 0.77, 0.74 |
Re, potassium perrhenate; cisPt, cis-platinum(II)diaminedichloride; Rmerge=∑h∑i|Ii(hkl)−<I(hkl)>|/∑h∑i<I(hkl)>; Rdiff=∑h|Fp−Fph|/∑p|Fp|; PP, phasing power =∑hfc/∑hɛ; Rcullis=∑||FPH−|FP+fc||/∑||FPH−|FP||; fc is the calculated heavy atom factor, ɛ is the lack-of-closure error, I is the intensity, Fp is the native structure factor, and Fph is the heavy atom derivative structure factor; cen, centrics; acen, acentrics.