Table 4. Data-collection and processing statistics for complexes of human E105αQ GTPSCS.
Values in parentheses are for the outer shell.
| Ligand(s) | Mg2+-succinyl-phosphate and desulfo-CoA | Mg2+-succinate and CoA | CoA (phosphorylated GTSSCS) |
|---|---|---|---|
| PDB code | 7msr | 7mss | 7mst |
| Diffraction source | 17-ID-B, APS | 17-ID-B, APS | 17-ID-B, APS |
| Wavelength (Å) | 1.00000 | 1.00000 | 1.00000 |
| Temperature (K) | 100 | 100 | 100 |
| Detector | Dectris EIGER2 X 9M | Dectris EIGER2 X 9M | Dectris EIGER2 X 9M |
| Crystal-to-detector distance (mm) | 160.01 | 160.00 | 160.00 |
| Rotation range per image (°) | 0.25 | 0.25 | 0.25 |
| Total rotation range (°) | 180.0 | 162.5 | 180.0 |
| Exposure time per image (s) | 0.02 | 0.02 | 0.02 |
| Space group | P21 | P21 | P21 |
| a, b, c (Å) | 80.45, 81.52, 54.36 | 80.47, 81.09, 54.49 | 87.89, 82.96, 48.85 |
| α, β, γ (°) | 90.0, 103.4, 90.0 | 90.0, 103.4, 90.0 | 90.0, 103.5, 90.0 |
| Mosaicity (°) | 0.105 | 0.137 | 0.228 |
| Resolution range (Å) | 56.43–1.58 (1.61–1.58) | 56.32–1.75 (1.78–1.75) | 59.50–1.61 (1.64–1.61) |
| Total No. of reflections | 320245 (15206) | 215571 (10838) | 302968 (15371) |
| No. of unique reflections | 92537 (4486) | 66677 (3252) | 87400 (4307) |
| Completeness (%) | 99.2 (96.4) | 97.2 (95.2) | 99.3 (97.9) |
| Multiplicity | 3.5 (3.4) | 3.2 (3.3) | 3.5 (3.6) |
| R r.i.m. | 0.071 (2.117) | 0.093 (2.131) | 0.120 (1.524) |
| R p.i.m. | 0.038 (1.131) | 0.051 (1.157) | 0.064 (0.797) |
| CC1/2 | 0.998 (0.382) | 0.997 (0.321) | 0.995 (0.348) |
| 〈I/σ(I)〉 | 9.5 (0.3) | 12.4 (0.5) | 6.3 (0.4) |
| Overall B factor from Wilson plot (Å2) | 23.24 | 24.65 | 17.23 |