Table 1.
Crystallographic data and refinement statistics for CsgC
| Oxidized | Reduced | |
|---|---|---|
| Data collection and processing statistics | ||
| X-ray source | In-house | PROXIMA1, SOLEIL |
| Wavelength (Å) | 1.5418 | 1.1271 |
| Space group | C2221 | C2 |
| Unit cell (a, b, c [Å]; β[°]) | 37.0, 80.5, 70.6; 90.0 | 79.49, 36.43, 39.52; 117.45 |
| Resolution range (Å) | 20.0–2.40 (2.45–2.40) | 33.80–2.39 (2.45–2.39) |
| No. of images | 226 (1° oscillation) | 360 (1° oscillation) |
| Observations total/unique | 18,583/4326 | 28,097/7646 |
| Redundancy | 4.3 | 3.7 |
| Completeness (%) | 100.0 (100.0) | 97.0 (75.4) |
| I/σI | 23.2 (6.2) | 18.4 (7.8) |
| Rmerge (%) | 5.3 (15.8) | 5.3 (15.8) |
| Rmeas (%) | — | 6.0 (18.6) |
| Molecules in A.U. | 1 | 1 |
| Solvent content (%) | 41.0 | 41.0 |
| Refinement statistics | ||
| Ra | 0.265 | 0.239 |
| Rfreeb | 0.328 (339 reflections) | 0.273 (226 reflections) |
| No. atoms | ||
| Total | 746 | 748 |
| Protein | 729 | 729 |
| Water | 9 | 19 |
| Other | 8 | — |
| Average B (overall) | 20.9 | 26.5 |
| Rmsd | ||
| Bond length | 0.021 | 0.021 |
| Bond angles | 2.049 | 2.103 |
| Ramachandran plot statistics (% residues)c | ||
| Most favored | 97.8 | 97.8 |
| Allowed | 2.2 | 2.2 |
| Disallowed | 0.0 | 0.0 |
| PDB accession code | 2Y2Y | 2Y2T |
PDB, Protein Data Bank; Rmsd, root-mean-square deviation.
a
.
b
Rfree was calculated from a randomly selected 5% of unique reflections that were omitted from structure refinement.
c
Determined by MolProbity (http://kinemage.biochem.duke.edu).