Table 1.
Crystallographic data and refinement statistics.
| Data collection | |
|---|---|
| Beamline | ESRF ID29 |
| X-ray wavelength (Å) | 1.0052 |
| Crystal – detector distance (mm) | 400 |
| Space group | C2 |
| Cell dimensions | |
| a, b, c (Å) | 152.6, 87.9, 355.9 |
| α, β, γ(°) | 90, 98.9, 90 |
| Matthews coefficient (Å3/Da) | 3.80 |
| Solvent content (%) | 67.7 |
| Resolution (Å)a | 87.9 - 3.8 (3.9–3.8) |
| Number of reflections | 131 301 |
| Number of unique reflections | 40 566 (3571) |
| Rmerge (%)a,b | 12.2 (31.2) |
| Completeness (%)a | 87.7 (77.9) |
| Redundancya | 3.2 (3.3) |
| I/sigmaa | 8.5 (3.3) |
| Refinement | |
| Rwork/Rfree (%)c,d | 29.7/34.6 |
| Number of residues | 2 741 |
| Number of solvent molecules | 0 |
| Rmsd from ideal values | |
| Bonds (Å) | 0.010 |
| Angles (°) | 1.400 |
| Mean B-factor (Å)2 | 94.2 |
aValues in brackets correspond to the highest resolution shell.
bRmerge = ΣhΣi∣I(h)i - <I(h)>∣/ΣhΣi <I(h)> where I(h) is the observed intensity.
cRwork = Shkl || Fobs| - | Fcalc|| /Shkl | Fobs| .
dRfree was calculated for 7% of reflections randomly excluded from the refinement.