Table 1.
Data collection and refinement statistics
| FXIIc | FXIIac | |
|---|---|---|
| Data collection | ||
| Space group | P41212 | P3221 |
| Cell dimensions | ||
| a, b, c (Å) | 124.1, 124.1, 38.2 | 137.1, 137.1, 37.0 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 120 |
| Wavelength (Å) | 0.9763 | 0.97949 |
| Resolution (Å) | 2.1 | 2.4 |
| Rmerge * | 0.085 (0.378) | 0.069 (0.816) |
| I/σI | 23.0 (1.71) | 11.0 (2.3) |
| Completeness (%) | 95.2 (84.3) | 98.2 (98.6) |
| Multiplicity | 12.9 | 5.6 |
| CC 1/2† | 1.00 (0.98) | 1.00 (0.76) |
| Unique reflections | 16 114 | 15 737 |
| Refinement‡ | ||
| Rwork | 0.222 (0.279) | 0.218 (0.397) |
| Rfree | 0.262 (0.278) | 0.295 (0.417) |
| Overall B-factor (A2) | 29.2 | 73.6 |
| Stereochemical r.m.s.d. | ||
| Bond lengths (Å) | 0.013 | 0.016 |
| Bond angles (°) | 1.86 | 1.96 |
| Ramachandran plot | ||
| Most favored (%) | 93.3 | 85.3 |
| Allowed (%) | 6.7 | 14.7 |
| Outliers (%) | 0 | 0 |
r.m.s.d., root mean square deviation. *Values in parentheses correspond to the highest-resolution shell.
*
Rmerge = Σh Σi|Ii(h) − <I(h)>/|ΣhΣiIi(h), where I is the observed intensity and <I> is the average intensity of multiple observations from symmetry-related reflections calculated with xds.
†
Correlation coefficient value calculated with xds to determine the resolution cutoff.
‡
All values were calculated with refmac. Rwork = Σh||Fo|h − |Fc|h|/Σh|Fo|h, where Fo and Fc are the observed and calculated structure factors, respectively. Rfree was computed as for Rwork, but only for (5%) randomly selected reflections, which were omitted from refinement.