Table 3.
Crystallographic statistics
| Data set | Ligand-free (Cpin_6279rC) | Sop3-Glc complex (Cpin_6279rN) |
|---|---|---|
| Data collection | ||
| PDB entry | 5GZH | 5GZK |
| Beamline | AR-NW12A | AR-NW12A |
| Wavelength (Å) | 1.0000 | 1.0000 |
| Space group | P31 | C2 |
| Unit cell parameters (Å, °) | a = b = 91.0, c = 124.1 | a = 126.1, b = 117.4, c = 75.6, β = 92.6 |
| Resolution (Å)a | 50.00–1.80 (1.83–1.80) | 50.00–1.70 (1.73–1.70) |
| Total reflections | 562,221 | 450,422 |
| Unique reflectionsa | 105,566 (5,394) | 120,399 (6,010) |
| Completeness (%)a | 99.0 (100.0) | 99.9 (100.0) |
| Redundancya | 5.3 (5.6) | 3.7 (3.6) |
| Mean I/σ(I)a | 21.3 (2.3) | 13.1 (2.0) |
| Rmerge (%)a | 9.8 (68.2) | 11.0 (68.0) |
| CC1/2 (%)a | (82.3) | (69.6) |
| Refinement | ||
| Resolution (Å) | 48.7–1.80 | 49.5–1.70 |
| No. of reflections | 100,115 | 114,356 |
| Rwork/Rfree (%) | 16.8/20.4 | 16.6/19.9 |
| Root mean square deviation from ideal values | ||
| Bond lengths (Å) | 0.020 | 0.025 |
| Bond angles (°) | 1.852 | 2.158 |
| Average B-factors (Å2) | ||
| Protein (chain A/B) | 27.9/27.9 | 17.9/18.4 |
| Ligand (Sop3/Glc) | 28.9/43.1 | |
| Water | 35.5 | 27.1 |
| Trehalose | 41.1 | |
| Iodide ion | 66.1 | |
| Phosphate ion | 29.5 | |
| Potassium ion | 44.7 | |
| Chloride ion | 43.5 | |
| Tetraethylene glycol | 34.4 | |
| Di(hydroxyethyl)ether | 35.5 | |
| Pentaethylene glycol | 37.1 | |
| Ramachandran plot (%) | ||
| Favored | 97.2 | 97.2 |
| Allowed | 2.6 | 2.5 |
| Outlier | 0.2 | 0.2 |
a Values in parentheses represent the highest resolution shell.