TABLE 1.
X-ray crystallographic data
| Parametera | Value for model
|
|||
|---|---|---|---|---|
| WecD-Zn
|
WecD-Zn | WecD-AcCoA | ||
| Peak | Inflection | |||
| Data collection (unit cell) | ||||
| a (Å) | 84.8 | 84.8 | 84.8 | 84.9 |
| b (Å) | 84.8 | 84.8 | 84.8 | 84.9 |
| c (Å) | 155.5 | 155.5 | 155.6 | 154.1 |
| Z | 16 | 16 | 16 | 16 |
| Resolution (Å) | 50-2 | 50-2 | 50-1.95 | 50-1.66 |
| Wavelength | 1.282 | 1.283 | 1.1 | 1.1 |
| Observed hkl | 198,351 | 197,147 | 318,786 | 407,076 |
| Unique hkl | 37,288 | 37,234 | 40,825 | 65,489 |
| Redundancy | 5.3 | 5.3 | 7.8 | 6.2 |
| Completeness (%) | 95.2 | 95.1 | 96.6 | 97.3 |
| Rsym | 0.043 | 0.045 | 0.042 | 0.053 |
| I/σ(I) | 21.6 | 20.4 | 24.1 | 18.0 |
| Refinement | ||||
| Resolution (Å) | 50-1.95 | 50-1.66 | ||
| Rwork (no. of hkl) | 0.181 (38,592) | 0.20 (62,158) | ||
| Rfree (no. of hkl) | 0.223 (2,012) | 0.22 (3,259) | ||
| B-factor (Å)2/(no. of atoms) | ||||
| Protein | 22.0 (3,390) | 23.6 (3,390) | ||
| Solvent | 36.9 (627) | 36.1 (463) | ||
| Ligands | 18.3 (1) | 42.9 (102) | ||
| Ramachandran | ||||
| Allowed (%) | 99.7 | 99.5 | ||
| Generous (%) | 0.3 | 0.3 | ||
| Disallowed (%) | 0.0 | 0.3 | ||
| rms deviation | ||||
| Bond length (Å) | 0.012 | 0.009 | ||
| Angle (°) | 1.31 | 1.28 | ||
a
Rsym = (∑|Iobs − Iavg|)/ΣIavg; Rwork = (∑|Fobs − Fcalc|)/∑Fobs; Rfree = Rwork for a subset of 5% of reflections not used in refinement.