TABLE 1.
Data collection and refinement statistics
| Data collection | PqsBCC129A |
|---|---|
| Space group | P212121 |
| a, b, c (Å) | 78.5, 115.0, 289.7 |
| α, β, γ (°) | 90, 90, 90 |
| Wavelength | 0.97949 |
| Resolution (Å) | 2.0 |
| Rmergea,b | 0.069 (0.696) |
| I/σI | 12.5 (1.9) |
| Completeness (%) | 99.2 (96.7) |
| Redundancy | 4.5 (4.6) |
| CC 1/2c | 0.998 (0.661) |
| Unique reflections | 166,566 |
| Rworkd | 0.190 (0.291) |
| Rfree | 0.237 (0.321) |
| Overall B factor (A2) | 38.1 |
| Bond lengths (Å) | 0.016 |
| Bond angles (°) | 1.81 |
| Most favored (%)e | 97.7 |
| Allowed (%) | 2.3 |
| Outliers (%) | 0 |
a Values in parentheses correspond to the highest resolution shell.
b Rmerge = Σh Σi|Ii(h) − 〈I(h)〉/|Σh Σi Ii(h), where I is the observed intensity, and 〈I(h)〉 is the average intensity of multiple observations from symmetry-related reflections calculated with XDS.
c Correlation coefficient value was calculated using XDS to determine the resolution cutoff.
d All values were calculated using REFMAC. Rwork = Σh ‖Fo|h − |Fc|h|/Σh|Fo|h, where Fo and Fc are the observed and calculated structure factors, respectively. Rfree computed as in Rwork, but only for (5%) randomly selected reflections, which were omitted in refinement.
e Ramachandran plot is shown.