Table 1.
X‐ray crystallographic data collection and refinement statistics. R merge = Σhkl Σi|Ii(hkl) − [I(hkl)]|/Σhkl Σi Ii(hkl), where Ii(hkl) is the intensity of the ith observation of unique reflection hkl; Redundancy = total number of reflections/total unique reflections; R work = Σ||F obs| − |F calc||/Σ|F obs|, where F obs and F calc are observed and model structure factors, respectively; R free was calculated by using a randomly selected set (5%) of reflections.
| Parametersa | TKS‐CoA (PDB http://www.rcsb.org/pdb/search/structidSearch.do?structureId=6GW3) |
|---|---|
| Space group | P 1 21 1 |
| Cell dimensions | |
| a, b, c (Å) | 71.56, 123.29, 87.94 |
| α, β, γ (o) | 90, 109.55, 90 |
| Resolution range (Å) | 82.87–1.39 (1.43–1.39) |
| Wavelength (Å) | 0.928 |
| Total reflections | 938 425 (39 561) |
| Unique reflections | 280 655 (13 838) |
| Multiplicity | 3.3 (2.9) |
| Completeness (%) | 98.40 (96.4) |
| Mean I/σI | 13.7 (2.1) |
| Wilson B‐factor (Å2) | 26.98 |
| R merge | 0.043 (0.420) |
| R meas | 0.051 (0.521) |
| CC1/2 | 1.0 (0.8) |
| R work | 0.118 (0.205) |
| R free | 0.155 (0.240) |
| RMS deviations | |
| Bond angles (°) | 1.79 |
| Bond lengths (Å) | 0.021 |
| Ramachandran plot | |
| Allowed region (%) | 98.13 |
| Additionally allowed region (%) | 1.8 |
| Outliers (%) | 0.07 |
| Average B‐factor | 21.96 |
a
Highest resolution shell is shown in parentheses.