Table 1. Diffraction data and refinement statistics for native protein and Se-MAD data.
| Native | Se-edge | Se-inflection | Se-remote | |
| Data | ||||
| Space group | P212121 | P212121 | P212121 | P212121 |
| Wavelength (Å) | 1.0000 | 0.97921 | 0.97934 | 0.97471 |
| Resolution (Å) | 40-3.1 | 40.0-2.67 | 40.0-2.8 | 40.0-2.66 |
| Highest resolution shell (Å) | 3.2-3.1 | 2.73-2.67 | 2.87-2.80 | 2.73-2.66 |
| Unit-cell parameters (Å) | a = 114.6 | a = 113.3 | a = 113.5 | a = 113.4 |
| b = 118.2 | b = 117.4 | b = 117.6 | b = 117.5 | |
| c = 152.3 | c = 149.1 | c = 149.4 | c = 149.3 | |
| Measurements | 251,381 | 408,041 | 366,144 | 413,198 |
| Unique reflections | 36,398 (2,838) | 56,638 (3,630) | 50,373 (3,290) | 57,212 (3,679) |
| Redundancy | 6.9 (5.8) | 7.2 (5.1) | 7.3 (6.2) | 7.2 (5.8) |
| Completeness (%) | 95.5 (76.2)a | 99.8 (98.0) | 99.8 (99.8) | 99.8 (98.1) |
| R merg b | 0.092 (0.607) | 0.092 (0.748) | 0.096 (0.920) | 0.072 (0.577) |
| <I/σ(I)> | 21.7 (2.1) | 27.3 (1.6) | 26.3 (1.7) | 36.8 (2.6) |
| Refinement | ||||
| Reflections, working set | 34,446 (2,248) | 104,278 (8.580) | ||
| Reflections, test set | 1,909 (108) | 3,677 (333) | ||
| Total atoms (non-H) | 13,265 | 13298 | ||
| Protein atoms | 12,159 | 13144 | ||
| Ligands | ||||
| CoA | 2 | 1 | ||
| Glutamate | 2 | 0 | ||
| Malonate | 0 | 2 | ||
| Others | 0 | 3 | ||
| Waters | 6 | 84 | ||
| R | 0.189 (0.254) | 0.183 (0.276) | ||
| R free | 0.306 (0.359) | 0.256 (0.325) | ||
| Rmsd bond lengths (Å) | 0.009 | 0.009 | ||
| Rmsd bond angles (°) | 1.288 | 1.210 | ||
| Average B factor (Å2) | ||||
| Protein | 118.3 | 82.1 | ||
| CoA | 170.0 | 121.9 | ||
| Glutamate | 93.0 | |||
| Water | 58.3 | 55.2 | ||
| Ramachandran plot (%) | ||||
| Favored | 75.5 | 85.5 | ||
| Allowed | 22.2 | 12.9 | ||
| Generous | 1.7 | 1.8 | ||
| Disallowed | 0.6 | 0.1 |
a
Figures in brackets apply to the highest-resolution shell.
b
R merg = ΣhΣi|I(h,i)-<I(h)>|/ΣhΣiI(h,i), where I(h,i) is the intensity of the ith observation of reflection h, and <I(h)> is the average intensity of redundant measurements of reflection h.