Table 3. Data Collection and Refinement Statisticsa.
| CglThrB-hydrolyzed | CglThrB full length | |
|---|---|---|
| data collection | ||
| space group | P41212 | I222 |
| cell dimensions | ||
| a, b, c (Å) | 46.23, 46.23, 267.30 | 68.08, 130.08, 195.95 |
| α, β, γ (deg) | 90, 90, 90 | 90, 90, 90 |
| resolution (Å) | 50.0–1.8 | 50.0–2.2 |
| Rmerge | 0.052 | 0.030 |
| I/σ(I) | 28.77 (6.40) | 16.10 (3.25) |
| completeness (%) | 97.5 (95.2) | 99.8 (95.4) |
| redundancy | 23.4 (19.5) | 4.7 (4.7) |
| refinement | ||
| resolution (Å) | 34.97–1.80 | 42.34–2.14 |
| no. of unique reflections | 27 709 (2 537) | 48 115 (4 566) |
| R work/Rfree (%) | 24.14/28.71 (31.24/37.21) | 19.84/23.66(20.75/25.62) |
| no. of atoms | ||
| protein | 2058 | 4553 |
| ligand/ion | 5 | 65 |
| water | 61 | 185 |
| B-factors (Å2) | ||
| protein | 49.50 | 51.00 |
| ligand/ion | 47.00 | 53.30 |
| water | 43.30 | 44.50 |
| rms deviations | ||
| bond lengths (Å) | 0.006 | 0.009 |
| bond angles (deg) | 1.040 | 1.080 |
| Ramachandran | ||
| favored (%) | 96.22 | 96.73 |
| outliers (%) | 0.00 | 0.00 |
a
The necessary data were obtained from one crystal. Values in parentheses are for the highest shells.