TABLE 1.
Data collection and refinement statistics.
| Protein | PimD | |
|---|---|---|
| Ligand | Substrate-free | 4,5-desepoxypimaricin |
| PDB ID | 2X9P | 2XBK |
| Data collection | ||
| Space group | C2221 | C2 |
| Cell dimensions | ||
| a, b, c (Å) | 118.6, 139.4, 70.0 | 99.9, 99.7, 58.5 |
| α, β, γ (°) | 90, 90, 90 | 90, 111.92, 90 |
| Molecules in AU | 1 | 1 |
| Wavelength | 1.1159 | 1.1159 |
| Resolution (Å) | 2.1 | 1.95 |
| Rsym or Rmerge (%) | 8.8 (56.6)1 | 7.1 (52.3) |
| I/σI | 12.3 (2.9) | 10.0 (2.3) |
| Completeness (%) | 99.7 (100.0) | 99.8 (100.0) |
| Redundancy | 5.9 (5.9) | 4.1 (4.1) |
| Refinement | ||
| No. reflections | 32420 | 36749 |
| Rwork/Rfree (%) | 18.6/23.9 | 15.0/21.4 |
| No. atoms | ||
| Protein | 2955 | 3147 |
| Heme | 43 | 43 |
| Ligand | none | 46 |
| Water | 177 | 272 |
| Mean B value | 31.7 | 30.8 |
| B-factors | ||
| Protein | 31.6 | 29.3 |
| Heme | 22.2 | 17.6 |
| Ligand | N/A | 27.7 |
| Water | 34.8 | 36.2 |
| R.m.s deviations | ||
| Bond lengths (Å) | 0.025 | 0.027 |
| Bond angles (°) | 1.97 | 1.90 |
1
Values in parentheses are for highest-resolution shell.
N/A stays for not applicable