Table 1. Data collection and refinement statistics.
| value for the indicated crystal type | ||||
| Data set | as isolated | MgATP | MgADP | MgATP:OG |
| Space group | C2 | C2 | C2 | P6322 |
| Unit cell constants (Å) | ||||
| a | 123.4 | 123.8 | 123.2 | 79.2 |
| b ( β ) | 92.8 (133.6°) | 93.6 (133.6°) | 91.9 (134.3°) | 79.2 |
| c | 88.4 | 88.6 | 89.3 | 223.1 |
| No. monomers per a.u. | 6 | 6 | 6 | 3 |
| Resolution range (Å) * | 64.4–1.82(1.92–1.82) | 29.44–2.30(2.40–2.30) | 64.02–1.90(2.0–1.9) | 19.71–1.90(2.0–1.9) |
| No. unique reflections | 63,525 (9,300) | 32,450 (3,674) | 55,158 (8,111) | 33,612 (4,666) |
| Completeness (%) | 98.2 (98.7) | 98.3 (93.4) | 98.7 (99.6) | 99.8 (100) |
| Multiplicity | 3.0 (3.1) | 3.5 (3.3) | 3.2 (3.3) | 16.0 (12.9) |
| Mean I/σ ( I ) | 11.0 (3.1) | 10.2 (2.3) | 10.9 (2.4) | 18.0 (4.7) |
| R sym | 0.048 (0.288) | 0.092 (0.363) | 0.048 (0.415) | 0.135 (0.517) |
| R pim | 0.034 (0.191) | 0.057 (0.229) | 0.032 (0.262) | 0.034 (0.144) |
| No. atoms in model | 4,680 | 4,735 | 5,329 | 3,066 |
| No. solvent molecules | 353 | 120 | 130 | 389 |
| Final R cryst | 0.207 (0.236) | 0.235 (0.271) | 0.212 (0.343) | 0.165 (0.192) |
| Final R free | 0.236 (0.255) | 0.267 (0.328) | 0.241 (0.348) | 0.197 (0.230) |
| r.m.s.d. bonds (Å) | 0.010 | 0.009 | 0.009 | 0.010 |
| r.m.s.d. bond angles (°) | 1.13 | 1.19 | 1.26 | 1.14 |
| Mean B factor (Å2) | ||||
| protein | 39.8 | 66.5 | 62.4 | 19.5 |
| water | 50.2 | 65.5 | 67.9 | 32.2 |
| ligand | – | 54.9 | 63.7 | 11.8 |
| PDB accession # | 3T9Z | 3TA0 | 3TA1 | 3TA2 |
*Values in brackets represent the highest resolution shells.