Table 1.
Data collection and refinement statistics. Statistical values given in parentheses refer to the highest resolution bin.
| FraC + GlcNAc(6S) | |
|---|---|
| data collection | |
| space group | P 1 21 1 |
| unit cell | |
| a, b, c, Å | 77.16, 44.40, 114.36 |
| α, β, γ, ° | 90.0, 92.76, 90.0 |
| resolution, Å | 37.1–1.55 (1.63–1.55) |
| wavelength, Å | 1.000 |
| observations | 543 367 (59 662) |
| unique reflections | 103 405 (12 516) |
| Rmerge. (%)a | 0.069 (0.290) |
| CC(1/2) | 0.997 (0.937) |
| I/σ (I) | 14.8 (4.5) |
| multiplicity | 5.3 (4.8) |
| completeness (%) | 91.8 (76.8) |
| refinement statistics | |
| resolution, Å | 37.1–1.55 |
| Rwork/Rfree, %b | 11.8/16.3 (13.4/17.3) |
| no. of protein atoms | 5686 |
| no. of protein chains | 4 |
| no. of protein residues | 708 |
| no. of sugar molecules | 2 |
| no. of waters molecules | 775 |
| no. of other (not solvent) | 15 |
| protein B-factor, Å2 | 15.2 |
| sugar B-factor, Å2 | 23.3 |
| water B-factor, Å2 | 25.9 |
| other B-factor (not solvent), Å2 | 22.3 |
| Ramachandran plot | |
| preferred regions, % | 89.4 |
| allowed regions, % | 10.6 |
| outliers (%) | 0 |
| RMSD bond, Å | 0.012 |
| RMSD angle, ° | 1.5 |
| PDB identification code | 5GWF |
aRmerge = Σhkl Σi |(I(hkl)i − [I(hkl)]|/Σhkl Σi I(hkl).
bRwork = Σhkl |F(hkl)o − [F(hkl)c]|/Σhkl F(hkl)o; Rfree was calculated as Rwork, where F(hkl)o values were taken from 3% of data not included in the refinement.