Table 1.
Statistics on the qualities of diffraction data and model refinement of DspI.
| Data collection | ||
|---|---|---|
| Space group | P 31 | P 63 2 2 |
| Cell dimensions | ||
| a, b, c (Å) | 83.309 83.309 207.547 | 125.262 125.262 72.651 |
| α, β, γ (°) | 90 90 120 | 90 90 120 |
| Wavelength | 0.97022 | 0.97776 |
| Resolution (Å) | 40.00–2.10(2.18–2.10)a | 30–2.15(2.23–2.15) |
| Rsym | 0.074(0.466) | 0.157(0.621) |
| I/σI | 15.44(1.9) | 19(3.25) |
| Completeness (%) | 96.2(92.1) | 100(99.9) |
| Redundancy | 5.0(3.0) | 20.5(12.9) |
| Refinement | ||
| Resolution (Å) | 40.00–2.10(2.14–2.10) | 28.7–2.25(2.31–2.25) |
| No. of reflections | 90298(4323) | 16394(1330) |
| Rwork/Rfreeb | 0.2271/0.2762 (0.3250/0.3947) | 0.2302/0.2651 (0.3446/0.3508) |
| No. of atoms | ||
| Protein | 12130 | 1864 |
| Ligand/ion | 64 | 19 |
| Water | 208 | 95 |
| B-factors(Å2) | 51.85 | 42.98 |
| Protein | 52.23 | 42.89 |
| Ligand/ion | 32.58 | 66.56 |
| Water | 34.22 | 39.94 |
| r.m.s.d. | ||
| Bond lengths (Å) | 0.012 | 0.015 |
| Bond angles (°) | 1.37 | 1.3 |
| Ramachandran plot favored/allowed | 98.6/1.4 | 96.7/3.3 |
aNumbers in parentheses are statistics of the outer shell. b5% of total reflections were set aside for the Rfree calculation.