Table 2.
Crystallographic statistics of the FlgL structures.
| bcFlgL | xcFlgLC2 | xcFlgLH3 | |
|---|---|---|---|
| Data collection | |||
| Space group | C2 | C2 | H3 |
| Cell parameters | |||
| a (Å) | 138.62 | 100.18 | 179.37 |
| b (Å) | 57.99 | 63.70 | 179.37 |
| c (Å) | 67.91 | 51.28 | 54.76 |
| α (°) | 90 | 90 | 90 |
| β (°) | 114.80 | 105.16 | 90 |
| γ (°) | 90 | 90 | 120 |
| Wavelength (Å) | 1.0000 | 1.0000 | 1.0000 |
| Resolution (Å) | 30.00-2.20 | 30.00-1.90 | 30.00-2.20 |
| Highest resolution (Å) | 2.24-2.20 | 1.93-1.90 | 2.24-2.20 |
| No. observations | 62,981 | 91,216 | 114,142 |
| No. unique reflections | 23,891 | 24,596 | 33,440 |
| Rmerge (%)a | 9.6 (43.5)b | 7.1 (38.6)b | 8.3 (51.6)b |
| I/sigma(I) | 20.2 (4.4)b | 25.0 (3.3)b | 21.9 (3.1)b |
| Completeness (%) | 95.4 (98.0)b | 98.7 (97.0)b | 99.9 (100.0)b |
| Redundancy | 2.6 (2.6)b | 3.7 (3.6)b | 3.4 (3.4)b |
| Refinement | |||
| Resolution (Å) | 30.00-2.20 | 30.00-1.90 | 30.00-2.20 |
| No. of reflections (work) | 22,641 | 23,167 | 31,707 |
| No. of reflections (test) | 1,214 | 1,164 | 1,600 |
| Rwork (%)c | 21.2 | 20.7 | 20.8 |
| Rfree (%)d | 25.0 | 25.1 | 25.8 |
| No. atoms | |||
| Protein | 2,755 | 2,256 | 4,374 |
| Ligands (Zn) | 7 | — | — |
| Water | 88 | 149 | 130 |
| Average B-value (Å2) | 32.7 | 31.0 | 39.3 |
| RMSD bonds (Å) | 0.016 | 0.012 | 0.012 |
| RMSD angles (°) | 1.37 | 1.21 | 1.27 |
| Ramachandrane (favored) | 99.7% | 99.7% | 98.7% |
| (outliers) | 0.0% | 0.0% | 0.0% |
aRmerge = ΣhklΣi | Ii(hkl) − <I(hkl)> |/ΣhklΣi Ii(hkl).
bNumbers in parentheses were calculated from data for the highest resolution shell.
cRwork = Σ| |Fobs|−|Fcalc| | / Σ|Fobs| where Fcalc and Fobs are the calculated and observed structure factor amplitudes, respectively.
dRfree = as described for Rwork, but for 5% of the total reflections selected at random and omitted from refinement.
eCalculated using MolProbity (http://molprobity.biochem.duke.edu).