Table 1.
Statistics from crystallographic analysis
| Data set: | Native | EMTS (S87C) | Se-Met | K2PtCl4 | HgCl2 (S87C) | EMTS (S157C) |
| Source: | SPring8 BL24 | SPring8 BL24 | SPring8 BL24 | SPring8 BL45 | SPring8 BL45 | Spring8 BL24 |
|---|---|---|---|---|---|---|
| Wavelength, Å | 0.885 | 0.834 | 0.834 | 1.071 | 1.005 | 0.835 |
| Resolution range, Å | 12–3.2 | 12–4.5 | 12–4 | 20–4.2 | 20–3.6 | 15–4.2 |
| Completeness, % | 99.6 | 100 | 97.7 | 99.3 | 99.8 | 97.6 |
| *Rmerge, % | 12.1 | 11.6 | 12.7 | 7.3 | 10.8 | 8.3 |
| †Riso, % | 21.0 | 22.8 | 31.1 | 20.6 | 25.8 | |
| Number of sites | 4 | 9 | 4 | 2 | 1 | |
| ‡Phasing power (acentric/centric) | 1.86/1.49 | 1.56/1.15 | 1.16/0.9 | 0.70/0.73 | 0.86/0.78 | |
| Mean overall figure of merit (acentric/centric) | 0.290/0.396 | |||||
| Reflections (work/free) | 20179/1062 | |||||
| §R/Rfree | 26.3/29.7 | |||||
| Ramachandran, % | ||||||
| Favored | 78.0 | |||||
| Generous | 22.0 | |||||
| Disallowed | 0.0 | |||||
| r.m.s. deviation from ideality | ||||||
| Bond lengths, Å | 0.008 | |||||
| Bond angles, deg | 1.50 | |||||
All observed reflections, except for those for the calculation of Rfree were used for the refinement.
*
Rmerge = ∑| Io − 〈I〉 |/∑ Io (18).
†
Riso = ∑ | Fp − 〈Fph〉 |/∑ Fp.
‡
Isomorphous phasing power is defined as 〈Fh〉/rms (ɛ), where 〈Fh〉 is the mean calculated amplitude for the heavy-atom model and rms(ɛ) is the rms lack of closure error for the isomorphous differences (19).
§
Conventional R factor = ∑ | Fo − Fc |/∑ Fo, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively. The Rfree value was calculated using a randomly selected 5% of the data set that omitted through all stages of refinement.