Table 1.
Crystallographic and refinement statistics
| Data collection | Native | Native | Native | K2PtCl4 | Thiomersal |
|---|---|---|---|---|---|
| Crystal form | 1: P212121, | 2: P212121, | 2: P212121, | 2: P212121, | 2: P212121, |
| a = 64.2 Å, | a = 66.4 Å, | a = 65.4 Å, | a = 66.7 Å, | a = 66.8 Å, | |
| b = 66.0 Å, | b = 72.5 Å, | b = 70.9 Å, | b = 72.8 Å, | b = 72.6 Å, | |
| c = 86.7 Å | c = 80.4 Å | c = 80.4 Å | c = 80.3 Å | c = 80.4 Å | |
| Temperature, K | 298 | 298 | 100 | 298 | 298 |
| Resolution limit, Å | 2.25 | 2.25 | 1.86 | 3.0 | 3.0 |
| Completeness | 94.6 | 94.3 | 98.9 | 98.9 | 84.5 |
| (at resolution limit), % | (88.3) | (76.5) | (98.5) | (97.3) | (77.5) |
| Redundancy* | 4.5 | 7.4 | 6.7 | 6.6 | 5.9 |
| Rsym† = Σ|Ih−〈Ih〉|/Σ|Ih|, % | 7.0 | 6.0 | 4.7 | 3.8 | 7.5 |
| Number of heavy atom sites | 0 | 0 | 0 | 3 | 3 |
| Riso and phasing power‡ | 18%, 1.0 | 17%, 1.2 | |||
| Model | 356 of 357 amino acids (missing Met-1) + 298 water molecules + arginine, ADP, Mg2+, and two NO3− | ||||
| Refinement | Rcryst1 = 0.196 | 〈B〉overall = 16 Å2 | Cross-validated | ||
| Resolution = 5−1.86 Å | Rfree = 0.224 | 〈B〉substrate analogs = 9 Å2 | Luzzatti error (27) | 0.24 Å | |
*
Average number of observation of each reflection.
†
Rsym = Σ|Ih − 〈Ih〉|/Σ|Ih|, where 〈Ih〉 is the average intensity of symmetry equivalent observations.
‡
Riso = Σ|FPH − Fp|/Σ|Fp|, or the mean fraction isomorphous difference, and phasing power = fH/E where fH is the heavy atom structure amplitude and E is the lack of closure error.
‖
Rcryst = Σ|Fo − Fc|/Σ|Fo|, Rfree was assessed with 877 (3%) reflections omitted from the refinement. Refinement and Rcryst used 28346 reflections for which F/σ(F) > 2.0.