TABLE 1.
Data collection and refinement statistics
| Data 1 | Data 2 | |
|---|---|---|
| Data collection | ||
| Bound ligands | CoA and l-glutamate | CoA and l-arginine |
| Space group | P312 | P312 |
| Wavelength (Å) | 1.0 | 1.0 |
| Resolution (Å) | 30-2.2 (2.29-2.21)d | 30-2.56 (2.63-2.56) |
| Unit cell parameters (Å) | a = b = 98.8, c = 90.1 | a = b = 107.1, c = 185.5 |
| Measurements | 248,975 | 125,545 |
| Unique reflections | 24,544 (1,836) | 35,747 (3,330) |
| Redundancy | 10.1 (4.6) | 3.5 (2.6) |
| Completeness (%) | 96.5 (72.9) | 91.2 (86.4) |
| <I/σ(I)> | 37.5 (1.3) | 13.2 (1.5) |
| Rmerge (%)a | 7.0 (73.4) | 11.5 (70.1) |
| Refinement | ||
| Resolution range (Å) | 30-2.2 (2.27-2.21) | 30-2.56 (2.63-2.56) |
| No. of protein atoms | 3227 | 6448 |
| No. of water atoms | 81 | 179 |
| No. of hetero atoms | 58 | 120 |
| rmsd of bond lengths (Å) | 0.020 | 0.017 |
| rmsd of bond angle (°) | 1.8 | 1.8 |
| Rwork (%)b | 22.9 (31.4) | 21.4 (35.7) |
| Rfree (%)c | 28.0 (36.0) | 27.3 (38.6) |
| Ramachandran plot (%) | ||
| Favored | 89.9 | 89.7 |
| Allowed | 8.7 | 8.6 |
| Generous | 1.4 | 1.2 |
| Disallowed | 0.0 | 0.4 |
a
Rmerge = 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.
b
Rwork = Σh∥Fobs| — |Fcalc∥/Σh|Fobs|.
c
Rfree = Σh∥Fobs| — |Fcalc∥/Σh|Fobs| for 5% of the reserved reflections.
d
The values in parentheses apply to the highest resolution shell.