Table 2.
Statistics for crystallography and refinementa
| Structure characteristics | SO4− | AMP | ATPγS | AMPPCP |
|---|---|---|---|---|
| Data collection | ID23-2 | ID14-4 | ID23-2 | ID23-2 |
| Space group | C 2 | P 21 | P 1 | P 1 |
| Monomers in AU | 3 (chains A to C) | 2 (chains A and B) | 4 (chains A to D) | 4 (chains A to D) |
| Cell dimensions | ||||
| a, b, c (Å) | 193.57, 59.60, 77.56 | 46.6, 61.02, 70.00 | 46.73, 65.19, 71.62 | 46.56, 65.23, 72.12 |
| α, β, γ (°) | 90, 111.08, 90 | 90, 96.57, 90 | 90.55, 93.65, 91.59 | 90.85, 93.77, 91.56 |
| Resolution (Å) | 50–1.96 (2.07–1.96) | 50–1.95 (2.06–1.95) | 50–2.24 (2.38–2.24) | 50–1.89 (2.01–1.89) |
| Rmeas | 0.068 (0.637) | 0.136 (0.713) | 0.109 (0.746) | 0.099 (0.820) |
| Rmerge | 0.057 (0.528) | 0.123 (0.622) | 0.091 (0.621) | 0.085 (0.708) |
| I/σ | 14.00 (2.15) | 9.21 (1.92) | 10.82 (2.09) | 11.78 (1.94) |
| Completeness (%) | 98.0 (96.6) | 97.4 (85.5) | 96.8 (91.3) | 97.4 (92.4) |
| Redundancy | 3.17 (3.17) | 5.36 (3.96) | 3.39 (3.37) | 3.94 (3.90) |
| Refinement | ||||
| Resolution (Å) | 48.59–1.96 | 46.29–1.95 | 46.61–2.24 | 48.71–1.89 |
| No. of reflections | 58,753 | 28,038 | 39,238 | 65,852 |
| Rwork/Rfree | 0.1777/0.2160 | 0.1970/0.2384 | 0.1811/0.2465 | 0.1883/0.2336 |
| No. of atoms | ||||
| Protein | 4,958 | 3,214 | 6,277 | 6,367 |
| Ligand/ion | 46 | 53 | 214 | 214 |
| Water | 450 | 128 | 221 | 428 |
| B factors | ||||
| Protein | 30.06 | 27.03 | 35.38 | 26.65 |
| Ligand/ion | 36.20 | 39.97 | 40.60 | 34.35 |
| Water | 36.21 | 31.35 | 35.44 | 32.97 |
| RMSD | ||||
| Bond lengths (Å) | 0.008 | 0.013 | 0.013 | 0.011 |
| Bond angles (°) | 1.142 | 1.125 | 1.205 | 1.140 |
a
Values in parentheses represent the highest-resolution shell.