Table 2.
Data Collection and Refinement Statistics
| dCK mutant | C4S | C4S | C4S+E247A |
| complex | dG + UDP | CLAD + UDP | CLAD + ADP |
| PDB codes | 2ZI7 | 2ZIA | 2ZI9 |
| cryst growth temp (°C) | 12 | 12 | 22 |
| X-ray source and detector | APS (SERCAT BM-22) MARCCD 225 | APS (SERCAT BM-22) MARCCD 225 | APS (SERCAT ID-22) MARCCD 300 |
| wavelength (Å) | 1.0 | 1.0 | 1.0 |
| temp (K) | 100 | 100 | 100 |
| resolna (Å) | 1.97 (1.97–2.0) | 1.80 (1.80–1.90) | 2.51 (2.51–2.66) |
| no. obsd reflns | 253226 | 318836 | 79207 |
| no. unique reflns | 36226 | 52169 | 20415 |
| completeness (%) | 96.0 (79.4) | 99.4 (96.9) | 98.4 (93.6) |
| Rsym (%) | 9.1 (45.8) | 11.4 (62.7) | 8.4 (64.0) |
| I/σ(I) | 13.5 (3.10) | 11.7 (3.3) | 11.5 (2.1) |
| space group | P212121 | P21 | C2221 |
| unit cell | |||
| a (Å) | 43.80 | 67.8 | 56.10 |
| b (Å) | 107.50 | 44.1 | 132.40 |
| c (Å) | 110.40 | 94.6 | 156.90 |
| β (deg) | 90.0 | 95.7 | 90.0 |
| refinement program | REFMAC5 | REFMAC5 | REFMAC5 |
| refinement statistics | |||
| Rcryst (%) | 20.6 | 20.2 | 22.8 |
| Rfree (%) | 25.9 | 25.0 | 33.2 |
| resoln range (Å) | 30-1.97 | 30-1.80 | 30-2.51 |
| molecules per au | 2 | 2 | 2 |
| no. of atoms | |||
| protein | 1732, 1793 | 1842, 1805 | 1981, 1861 |
| dG + CLAD | 19 × 2 | 19 × 2 | 19 × 2 |
| ADP + UDP | 25 × 2 | 25 × 2 | 27 × 2 |
| water | 84 | 297 | 162 |
| rms deviation | |||
| bond length (Å) | 0.016 | 0.015 | 0.012 |
| bond angles (deg) | 1.635 | 1.552 | 1.636 |
| av B-factors (Å2)/chain | |||
| protein | 31, 27 | 23, 23 | 53, 65 |
| dG/CLAD | 18, 16 | 18, 19 | 59, 84 |
| ADP/UDP | 21, 23 | 17, 17 | 48, 60 |
| waters | 30 | 30 | 52 |
| Ramachandran plot (%) | |||
| most favored regions | 92.1 | 91.2 | 79.3 |
| additionally allowed regions | 7.3 | 8.1 | 18.9 |
| generously allowed regions | 0.5 | 0.5 | 1.4 |
| disallowed regions | 0.1 | 0.2 | 0.5 |
a
Last shell in parentheses.