TABLE 3.
Crystallographic data collection and refinement statistics for mouse ThTPase
Highest resolution shell is shown in parenthesis.
| mThTPase/ThTP/Mg2+ | mThTPase/ThDP/Pi/Mg2+ | |||
|---|---|---|---|---|
| PDB ID | 5a64 | 5a65 | ||
| Data collection | ||||
| Beam line | ESRF ID29 | SLS 5PXIII | ||
| Wavelength (Å) | 0.98 | 1.0 | ||
| Space group | C2 | P43212 | ||
| Cell dimensions | ||||
| a, b, c (Å) | 103.18, 93.58, 70.78 | 105.48, 105.48, 111.81 | ||
| α, β, γ (°) | 90, 93.04, 90 | 90, 90, 90 | ||
| Resolution (Å) | 70.68-2.10 (2.23-2.10) | 49.40-1.98 (2.10-1.98) | ||
| Rsym | 0.059 (0.581) | 0.11 (2.03) | ||
| I/σI | 19.34 (2.36) | 19.66 (1.90) | ||
| Completeness (%) | 99.5 (98.3) | 99.7 (98.6) | ||
| Redundancy | 4.58 (4.49) | 25.60 (23.85) | ||
| Refinement | ||||
| Resolution (Å) | 70.68-2.10 | 49.40-1.98 | ||
| No. reflections | 37,148 | 42,091 | ||
| Rwork/ Rfree | 0.212/0.232 | 0.208/0.258 | ||
| No. atoms | ||||
| Protein | 3102 | 3117 | ||
| ThTP/Pi | 60 | 62 | ||
| Mg2+/Mn2+ | 2 | 4 | ||
| Water | 148 | 142 | ||
| B-factors | ||||
| Protein | 13.54 | 38.56 | ||
| Pi/PPi/PPPi | 50.08 | 60.08 | ||
| Mg2+/Mn2+ | 44.18 | 43.38 | ||
| Water | 44.88 | 53.05 | ||
| r.m.s.d. | ||||
| Bond lengths (Å) | 0.012 | 0.010 | ||
| Bond angles (°) | 1.46 | 1.515 | ||
| Ramachandran plot (%) | ||||
| Favored | 98.0 | 99.0 | ||
| Outliers | 0 | 0 | ||