Table 1. Data collection and refinement statistics.
| γGCS | Se-Met-γGCS | γGCS-sulfoximine 2-MgADP | |||
|---|---|---|---|---|---|
| Data collection statistics | |||||
| Space group | R3 | R3 | P21 | ||
| Unit cell parameters | a = b = 326.82 Å | a = b = 327.03 Å | a = 70.45 Å, b = 97.36 Å | ||
| c = 104.73 Å | c = 104.45 Å | c = 102.18 Å, β = 109.63° | |||
| No. of monomers/asymmetric unit | 4 | 4 | 2 | ||
| Wavelength, Å | 0.9726 | 0.9792 (peak) | 0.9794 (edge) | 0.9839 (remote) | 1.0000 |
| Resolution, Å | 47.2-2.50 (2.59-2.50) | 55.0-2.60 (2.74-2.60) | 48.8-2.10 (2.21-2.10) | ||
| Total no. of reflections | 776,878 | 724,749 | 711,447 | 728,434 | 280,959 |
| No. of unique reflections | 144,279 | 127,496 | 127,456 | 127,571 | 73,644 |
| Completeness, % | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) | 97.2 (96.2) |
| Redundancy | 5.4 (5.3) | 5.7 (5.4) | 5.6 (5.3) | 5.7 (5.5) | 3.8 (3.8) |
| I/σ | 9.0 (3.4) | 9.1 (2.1) | 9.1 (1.7) | 7.3 (1.3) | 13.3 (3.2) |
| Rmerge (= ΣhΣi| Ih,I - 〈Ih〉|/ΣhΣi|Ih,i|) | 0.095 (0.346) | 0.065 (0.324) | 0.071 (0.431) | 0.087 (0.547) | 0.080 (0.371) |
| Refinement statistics | |||||
| Resolution, Å | 40.0-2.5 | 40.0-2.6 | 40.0-2.1 | ||
| Rcryst | 0.206 (0.288) | 0.199 (0.283) | |||
| Rfree | 0.236 (0.331) | 0.225 (0.298) | |||
| No. of protein atoms | 15,901 | 7,998 | |||
| No. of solvent molecules | 316 | 346 | |||
| rmsd bond length, Å | 0.021 | 0.017 | |||
| rmsd angles, ° | 1.8 | 1.4 | |||
| Ramachandran plot, % | |||||
| Most favored/allowed regions | 91.1/100.0 | 91.0/99.8 |
Values in parentheses are for the highest-resolution shell.