Table 1.
Data collection and refinement statistics. The structure was determined from a single crystal. The value in parentheses are for the highest-resolution shell.
| Data collection | CcXyDHT |
|---|---|
| Beam line | I04, DLS, England |
| Wavelength (Å) | 0.979497 |
| Resolution (Å) | 59.12 − 2.66 (2.76 − 2.66) |
| Space group | C 1 2 1 |
| Cell dimension | |
| a, b, c (Å) | 270.41, 236.14, 65.17 |
| α, β, γ (°) | 90, 97.38, 90 |
| Total reflections | 393801 (60419) |
| Unique reflections | 115354 (11560) |
| Multiplicity | 3.4 (3.4) |
| Completeness (%) | 99.54 (99.80) |
| Mean I/σ (I) | 17.2 (2.1) |
| Wilson B-factor (Å2) | 59.91 |
| R-meas (%) | 7.0 (82.1) |
| CC 1/2 | 99.9 (95.8) |
| Refinement statistics | |
| Reflections used in refinement | 110218 (10961) |
| Reflections used for R-free | 5509 (546) |
| R-work | 0.1769 (0.3295) |
| R-free | 0.2174 (0.3814) |
| Number of non-hydrogen atoms | 18336 |
| Protein | 17992 |
| Solvent | 324 |
| Fe/S (cluster) | 8/8 |
| Mg | 4 |
| Protein residues | 2354 |
| RMS deviations | |
| Bond length (Å) | 0.007 |
| Bond angles (°) | 0.95 |
| Ramachandran analysis (%) | |
| Favoured | 95.6 |
| Allowed | 3.9 |
| Outliers | 0.5 |
| Rotamer outliers | 0.0 |
| Clashscore | 8.33 |
| Average B-factor (Å 2 ) | 67 |
| Protein | 68 |
| Solvent | 58 |
| Fe/S (cluster) | 79/71 |
| Mg | 83 |
| PDB ID | 5OYN |