Table 1.
Crystallographic analysis
| Data collection and phasing | Ptλ1 | Ptλ2 | Ptλ3 | E | EP |
|---|---|---|---|---|---|
| Wavelength, Å | 0.89 | 1.0722 | 1.0728 | 0.89 | 0.89 |
| Resolution, Å | 25.0–2.35 | 25.0–2.35 | 25.0–2.35 | 25.0–1.80 | 25.0–1.55 |
| Completeness, % | 95.8 | 99.0 | 93.5 | 93.8 | 93.7 |
| Rmerge* | 2.7 | 2.9 | 3.0 | 4.7 | 5.2 |
| I/σ(I) | 25.2 | 27.7 | 25.6 | 19.1 | 18.5 |
| Last shell | 2.40–2.35 | 2.40–2.35 | 2.40–2.35 | 1.83–1.80 | 1.57–1.55 |
| Completeness, % | 92.1 | 98.7 | 92.3 | 89.7 | 87.3 |
| Rmerge* | 7.2 | 8.0 | 7.9 | 30.6 | 36.5 |
| I/σ(I) | 6.3 | 7.4 | 6.5 | 3.2 | 2.8 |
| Phasing (15.0–2.35 Å) | |||||
| Phasing power (iso)† | — | 1.21 | 1.72 | ||
| Phasing power (ano)‡ | 2.90 | 3.30 | 1.86 | ||
| Rcullis (iso)§ | — | 0.75 | 0.68 |
| Refinement | |||||
|---|---|---|---|---|---|
| Data set | Unique reflections | Active atoms | Rcryst/Rfree, %∥ | Average B value, Å2 | rms deviation: bonds, Å/angles, degrees/bonded Bs, Å2 |
| E | 61,410 | 6,579 | 19.8 /24.9 | 27.4 | 0.012/1.60/2.43 |
| EP | 95,716 | 6,680 | 21.4/25.9 | 25.4 | 0.011/1.58/2.46 |
*Σ|I − 〈I〉|/ΣI.
†Σn|FH|/Σn|E|, where |FH| is the calculated structure factor amplitude of the heavy atom structure and E is the residual lack of closure.
‡Σn|FH"|/Σn|E|, where |FH"| is the anomalous contribution amplitude.
§Σhkl||FPH ± FP| − FH(calc)|/Σhkl|FPH ± FP| for centric reflections and isomorphous contributions.
∥Σ∥Fobs| − |Fcalc∥/Σ|Fobs|, Rfree is the R value calculated with 5% of the data that were not used for the refinement.