TABLE 1.
Data collection and refinement statistics
The values in parentheses account for the shells of highest resolution. AU, asymmetric unit.
| Dataset | Samarium nitrate derivative | Native VioA | VioA·IEA |
|---|---|---|---|
| Synchrotron source, beamline | SLS, X06DA | Desy, Petra III P1 1 | BESSY, BL 14.1 |
| Wavelength (Å) | 1.770 | 1.033 | 0.918 |
| Temperature (K) | 100 | 100 | 100 |
| dmax − dmin (Å) | 19.92–2.08 (2.15–2.08) | 19.98–1.80 (1.86–1.80) | 45.98–2.38 (2.42–2.38) |
| Space group | P21 | P21 | P212121 |
| Unit cell parameters | |||
| a, b, c (Å) | 67.88, 87.07, 78.02 | 67.09, 89.167, 144.43 | 69.27, 81.46, 167.12 |
| α, β, γ (°) | 90.00, 112.95, 90.00 | 90.00, 92.66, 90.00 | 90.00, 90.00, 90.00 |
| Unique reflections | 49,742 (4,528) | 157,109 (15,444) | 38,865 (3,822) |
| Completeness | 0.98 (0.91) | 0.98 (0.97) | 1.00 (1.00) |
| Multiplicity | 24.4 (19.6) | 6.9 (6.9) | 6.6 (6.9) |
| Mean I/σ(I) | 26.3 6.6) | 10.9 (2.0) | 11.0 (2.0) |
| Rmerge | 0.1097 (0.5100) | 0.1034 (0.9474) | 0.1616 (0.7014) |
| CC1/2 | 0.999 (0.961) | 0.998 (0.817) | 0.998 (0.932) |
| Rwork | 0.1721 (0.2010) | 0.1567 (0.2271) | 0.1769 (0.2243) |
| Rfree | 0.1903 (0.2389) | 0.1926 (0.2694) | 0.2133 (0.2549) |
| No. of protein molecules per AU | 2 | 4 | 2 |
| No. of amino acid residues ordered/total | 819/850 | 1,652/1,700 | 824/850 |
| No. of non-hydrogen atoms per AU | |||
| Total | 6,908 | 14,478 | 6,837 |
| Protein | 6,357 | 12,858 | 6,398 |
| Ligands | 168 | 259 | 142 |
| Average B (Å2) | 28.8 | 26.5 | 31.2 |
| Root mean square deviation from ideal | |||
| Bonds (Å) | 0.002 | 0.008 | 0.004 |
| Angles (°) | 0.59 | 0.94 | 0.94 |
| Ramachandran plot | |||
| Favored (%) | 97.3 | 98.1 | 97.4 |
| Outliers (%) | 2.0 | 0.0 | 0.0 |
| PDB code | 5G3S | 5G3T | 5G3U |