TABLE 1.
Summary of data collection and refinement statistics of AauDyPI
Values in parentheses belong to the highest resolution shell.
| Data collection | |
| Space group | P21 |
| Unit-cell parameters (Å/°) | a = 66.60; b = 46.69; c = 141.20; β = 91.35 |
| Beamline | ID14-4, ESRF |
| Wavelength (Å) | 0.9395 |
| Temperature (K) | 100 |
| No. of crystals | 1 |
| Resolution range (Å) | 49.01–2.10 (2.23–2.10) |
| Total no. of reflections | 131,951 (19,754) |
| No. of unique reflections | 49,651 (7661) |
| Completeness (%) | 96.9 (93.4) |
| I/σ(I) | 11.02 (3.35) |
| Rmerge | 0.094 (0.437) |
| Refinement | |
| Rwork/Rfreea | 0.180/0.261 |
| Molecules per asymmetric unit | 2 |
| Solvent content (%) | 42 |
| No. of amino acid residues | 896 |
| No. of heme molecules | 2 |
| No. of carbohydrates | 8 |
| No. of ligands | 6 glycerol, 1 acetate, 1 Tris |
| No. of water molecules | 679 |
| r.m.s. deviations | |
| Bond lengths (Å) | 0.011 |
| Bond angles (°) | 1.25 |
| Ramachandran plot (%) | |
| Most favored | 93.9 |
| Allowed | 5.4 |
| Disallowed | 0.7 |
| Average B factors (Å2) | |
| Main chain atoms | 24.3 |
| Side chain atoms | 25.2 |
| Water molecules | 37.1 |
| Ligands/hemes/carbohydrates | 36.1 |
| Overall | 26.2 |
a Rfree values are calculated with 5% of the data.