Table 1.
Data processing and structural refinement statistics for substrate-free and transition state analogue complex of AK
| Data processing | Substrate-free | Transition state* |
| Space group | P21 | P212121 |
| Unit cell dimensions | a = 60.2 Å, b = 90.4 Å c = 70.5 Å, β = 111.1° | a = 65.4 Å, b = 70.3 Å, c = 80.1 Å |
| No. of monomers per asym. unit | 2 | 1 |
| Resolution range (outer shell) | 30–2.35 Å (2.4–2.35 Å) | 20–1.2 (1.23–1.20) |
| Number of observations | 910,857 | 1,112,071 |
| Number of unique reflections | 30,757 | 115,910 |
| Completeness (outer shell) | 91.6% (92.6%) | 96.2 (71.5) |
| Rsym (outer shell) | 4.9% (10.4%) | 4.8 (32.3) |
| I/σ (outer shell) | %19.5 (12.4)% | .824 (2.1). |
| Structural refinement | ||
| Resolution range (Å) | 10–2.35 | 6–1.2 |
| Rwork/Rfree | 22.3/23.7% | 10.8/12.3% |
| R.m.s deviations from ideal values | ||
| Bond length (Å) | 0.006 | 0.013 |
| Bond angles (°) | 1.4 | 1.3 |
| Agreement of (φ, Ψ) with Ramachandran plot | ||
| Favored region (disallowed) | 85% (0%) | 92.3% (0%) |
| Mean B value (Å2) | ||
| Protein | (5452 atoms) 25 | (2854 atoms) 16.8 |
| Main-chain atoms | 23 | 14.8 |
| Side chain atoms | 25.5 | 17.5 |
| Water molecules (#) | 31.7 (624) | 35 (589) |