Table 1.
Crystallographic summary
| Native 1 | HgCl2 | KAu(CN)2 | (CH3)3Pb(CH3COO) | Native 2 | |
|---|---|---|---|---|---|
| Data collection and phasing | |||||
| Resolution limit, Å | 1.8 | 2.0 | 2.2 | 2.0 | 1.4 |
| Unique reflections/redundancy | 10,309/12.5 | 7,035/8.2 | 6,128/3.5 | 7,844/2.7 | 22,616/9.1 |
| Completeness, % | 92.8 (99.5)* | 86.7 (99.2) | 98.3 (98.2) | 94.7 (77.2) | 99.9 (99.4) |
| Rsym, %† | 6.0 (14.4) | 10.2 (20.9) | 4.2 (8.1) | 4.8 (13.5) | 4.1 (39.9) |
| Riso, %‡ | — | 47.8 (55.1) | 32.9 (36.6) | 33.0 (39.6) | — |
| Phasing (15–2.5 Å, native 1 data) | |||||
| Phasing power§, centric/acentric | — | 2.01/2.83 | 1.70/2.07 | 1.26/1.44 | — |
| RCullis, %¶, centric/acentric | — | 0.55/0.52 | 0.58/0.62 | 0.73/0.75 | — |
| Figure of merit∥ | 0.79 (0.83 after density modification for 15– 2.0 Å data) | ||||
| Refinement (20–1.4 Å, native 2 data) | |||||
| Rwork/Rfree, %** | 18.8/21.3 | ||||
| Number of reflections | 17,535 (working set)/1,944 (test set) | ||||
| Number of atoms | 863 (in residues 1–106)/122 (water) | ||||
| Average B factors, Å2 | 16.9 (main chain)/22.1 (side chain)/30.7 (water) | ||||
| rms deviations, bond lengths, Å/bond angles, degrees | 0.011/1.46 | ||||
| Ramachandran plot, % | 93.6 (most favored)/6.4 (additionally allowed) | ||||
Highest resolution shell given in parentheses.
Rsym = ΣhΣi|I(h,i) − 〈I(h)〉|/ΣhΣiI(h, i), where I(h,i) is the intensity of the ith measurement of reflection h and 〈I(h)〉 is the average value of I(h) for all i measurements.
Riso = Σ | | FPH | − | FP | |/Σ | FP |, where FPH and FP are derivative and native structure factors, respectively.
Phasing power = 〈FH〉/E, where 〈FH〉 is the rms heavy atom structure factor and E is the residual lack of closure error.
RCullis = Σ | | FPH ± FP | | FPH(cale) | |/Σ | FPH − FP |.
∥Figure of merit = | Σ P (α)eiα/Σ P (α) |, where P(α) is the phase probability distribution and α is the phase.
Rwork and Rfree = Σ | | Fo | − | Fc | |/Σ | Fo | for the working set and test set (10%) of reflections.