Table 1.
Phasing statistics
| Data set | Unique reflections | Resolution, Å | Completeness (outer shell), % | Rsym, % | Rmerge, % | Phasing power | Rcullis | Sites |
|---|---|---|---|---|---|---|---|---|
| Soaking | ||||||||
| BS (Native) | 85991 | 4.5* | 93.2 (91.1) | 10.8 | — | — | — | — |
| Wative 1 | 56350 | 5.0 | 95.7 (99.6) | 13.2 | 17.9 | 1.2 | 0.74 | 4 |
| Wative 2 | 68335 | 4.4 | 81.5 (80.5) | 12.3 | 16.6 | 1.5 | 0.77 | 3 |
| Wative (anomalous) | 42995 | 7.0 | 99.1 (99.6) | 7.6 | 17.2 | 1.6/1.1† | 0.4/0.8† | 3 |
| Ta6Br14 | 46690 | 6.0 | 68.0 (44.0) | 14.2 | 26.6 | 1.4 | 0.84 | 3 |
| Hg3C6O4H8‡ | 17092 | 6.5 | 60.1 (58.7) | 14.4 | 22.9 | 1.3 | 0.73 | 7 |
| C2Hg6N2O8 | 55800 | 5.9 | 79.6 (75.0) | 6.9 | 21.7 | 1.7 | 0.50 | 4 |
| PIP | 62015 | 4.5 | 80.9 (80.3) | 14.1 | 17.5 | 0.5 | 0.91 | 6 |
| K2O4Os | 49751 | 5.0 | 77.9 (84.4) | 14.7 | 22.9 | 1.0 | 0.68 | 7 |
| Pb3-citrateठ| 26982 | 6.4 | 92.4 (75.2) | 11.1 | 14.6 | 1.1 | 0.79 | 8 |
| NaAuCl4 | 30078 | 5.5 | 81.0 (78.0) | 13.6 | 15.5 | 1.0 | 0.78 | 1 |
| W4 | 26748 | 6.4 | 91.8 (91.3) | 11.8 | 15.0 | 0.9 | 0.72 | 4 |
| K2PtCl4‡ | 23551 | 6.5 | 81.5 (78.5) | 11.1 | 20.9 | 0.8 | 0.90 | 7 |
| Specific covalent binding or hybridization | ||||||||
| oliT‡§ | 36083 | 4.8¶ | 58.1 (60.6) | 14.2 | 14.9 | 3.1 | 0.71 | 1 |
| TAMM | 25797 | 7.0 | 60.3 (61.5) | 10.7 | 16.4 | 0.6 | 0.94 | 2 |
| TIRठ| 43424 | 4.5 | 57.3 (16.3) | 8.5 | 21.4 | 0.6 | 0.88 | 2 |
| Methyl-Hg-acetateठ| 29719 | 6.0 | 80.6 (71.9) | 13.7 | 16.2 | 1.2 | 0.66 | 6 |
| Uranyl-acetateठ| 30911 | 6.0 | 84.4 (75.1) | 12.3 | 15.3 | 0.5 | 0.85 | 5 |
| Derivatives with dual chemical properties | ||||||||
| AquaPt | 28439 | 5.0 | 49.3 (59.3) | 15.9 | 26.1 | 0.6 | 0.85 | 5 |
| CisPt | 19366 | 6.9 | 80.7 (70.3) | 9.9 | 18.1 | 0.6 | 0.84 | 3 |
Rsym = Σ|I − 〈I〉|/Σ〈I〉, Rmerge = Σ| FPH − FP|/ΣFP, Rcullis = 〈phase-integrated lack of closure〉/〈|FPH − FP|〉, Phasing power = 〈[|FH(calc)|/phase-integrated lack of closure]〉. PIP, diiodopiplatinum (II) diethyleneamine; W4, (tetramethylammonium)2Na2[Nb2W4O1418H2)]; TIR, a tetrairidium cluster; aquaPt, cis-diaquacisplatin; cisPt; cis-[Pt(NH3)4].
*Data were collected to 3 Å, but not used in this study.
†iso/ano.
‡SIR, not incorporated yet.
§Wative was considered as native.
¶Data were collected to 3.5 Å, but not used in this study.