Table 1.
Data collection and refinement statistics
| Data sets | Se-Met | Remote | Inflection | Peak |
|---|---|---|---|---|
| Space group | C2 | P21 | ||
| Unit cell (Å) | a=60.70, b=69.99, c=61.35, β=97.9° | a=44.27, b=61.48, c=45.47, β=103.4° | ||
| Resolution range (Å) | 20.0–1.70 | 20.0–2.1 | 20.0–2.1 | 20.0–2.1 |
| Reflections (measured/unique) | 130 675/25 865 | 72 079/13 052 | 72 082/12 849 | 73 974/12 930 |
| Completeness (overall/outer shell, %)a | 92.2/73.0 | 92.9/85.6 | 93.0/81.5 | 94.3/83.7 |
| Rmergeb (overall/outer shell, %) | 4.4/12.4 | 4.9/13.1 | 8.4/15.8 | 9.5/16.1 |
| Redundancy (overall) | 5.1 | 5.6 | 5.7 | 5.8 |
| Mean 〈I/σ (I)〉(overall) | 25.0 | 20.5 | 21.1 | 22.1 |
| Phasing (20.0–2.1 Å) | ||||
| Mean FOMc after RESOLVE phasing | 0.70 | |||
| Refinement statistics | ||||
| R-factor/free R-factor (%)d | 23.9/29.3 | 23.2/27.2 | ||
| RMSD bond lengths (Å)/bond angles (deg) | 0.023/1.8 | 0.022/2.1 | ||
| Number of water molecules | 64 | 33 | ||
| Average B-factor (PB1/PB2/water, Å2) | 35/30/39 | 52/47/45 | ||
| Ramachandran plot | ||||
| Residues in most favourable regions (%) | 95.6 | 94.6 | ||
| Residues in additional allowed regions (%) | 4.4 | 5.4 | ||
aCompleteness and Rmerge are given for overall data and for the highest resolution shell. The highest resolution shells for the datasets are 2.18–2.10 and 1.76–1.7 Å, respectively.
bRmerge=Σ∣Ii−〈I〉∣/Σ∣Ii∣, where Ii is intensity of an observation and 〈I〉 in the mean value for that reflection and the summations are over all equivalents.
cFigure of merit (FOM)=∣Fbest∣−∣F∣.
dR-factor=Σh∣Fo(h)−Fc(h)∣/Σ∣hFo(h)∣, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively. The free R-factor was calculated with 5% of the data excluded from the refinement.