TABLE 1.
Data processing and refinement statistics of HpDppA
| Data set | Value(s)a for: |
|
|---|---|---|
| Native protein | Protein cocrystallized with 1 mM STSA | |
| Data collection | ||
| Wavelength (Å) | 0.9537 | 0.9184 |
| Mosaicity (°) | 0.6 | 0.8 |
| Resolution range (Å) | 46.12–1.80 (1.84–1.80) | 38.92–1.45 (1.47–1.45) |
| No. of observed reflections | 212,403 (12,466) | 239,729 (11,020) |
| No. of unique reflections | 59,276 (3,464) | 95,404 (4,613) |
| Mean I/σ(I) | 7.5 (2.5) | 6.2 (1.9) |
| Completeness (%) | 99 (100) | 86 (85) |
| Multiplicity | 3.6 (3.6) | 2.5 (2.4) |
| Rmerge | 0.102 (0.348) | 0.085 (0.346) |
| CC1/2 (%) | 99 (86) | 99 (75) |
| Refinement statistics | ||
| Resolution range (Å) | 46.12–1.80 | 38.92–1.45 |
| Rwork/Rfree | 0.146/0.180 | 0.147/0.175 |
| No. of residues/atoms/waters | 512/4,911/751 | 512/5,056/875 |
| Bond length deviation from ideality (Å) | 0.011 | 0.012 |
| Bond angle deviation from ideality (°) | 2.0 | 2.2 |
| Average B (Å2) | ||
| Protein | 12.1 | 10.8 |
| Water | 25.4 | 30.3 |
| Ligand | 15.7 | 12.7 |
| Ramachandran plot (%) | ||
| Favored | 98 | 98 |
| Allowed | 2 | 2 |
| Outliers | 0 | 0 |
a
Values in parentheses are for the highest-resolution shell.