Table 1.
Data collection, phasing and refinement statistics for (Pl)EctC::Fe, (Pl)EctC::Fe/N-γ-ADABA, and (Pl)EctC::Fe/ectoine, respectively.
| (Pl)EctC::Fe (PDB entry: 5ONM) | (Pl)EctC::Fe/N-γ-ADABA (PDB entry: 5ONN) | (Pl)EctC::Fe/ectoine (PDB entry: 5ONO) | |
|---|---|---|---|
| Data collection | P13 DESY Hamburg | P13 DESY Hamburg | P13 DESY Hamburg |
| Wavelength (Å) | 0.953 | 0.953 | 0.953 |
| Space group | P 31 2 1 | P 31 2 1 | P 31 2 1 |
| Cell dimensions | |||
| a, b, c (Å) | 71.13; 71.13; 68.66 | 70.91; 70.91; 68.54 | 71.41; 71.41; 68.83 |
| α, β, γ (°) | 90.0; 90.0; 120.0 | 90.0; 90.0; 120.0 | 90.0; 90.0; 120.0 |
| Processing | |||
| Resolution (Å) | 35.56–1.6 (1.7–1.6) | 31.49–2.0 (2.1–2.0) | 46.01–2.5 (2.6–2.5) |
| R merge | 6.5 (45.2) | 4.5 (6.89) | 8.2 (17.6) |
| Mean I/sigma (I) | 19.14 (1.70) | 61.45 (47.39) | 8.2 (3.2) |
| Completeness (%) | 99.35 (97.83) | 98.05 (97.58) | 99.32 (98.33) |
| Total reflections | 586136 (34379) | 293346 (29757) | 145322 (15326) |
| Unique reflections | 31125 (3015) | 13580 (1328) | 7282 (706) |
| Redundancy | 18.8 (11.4) | 21.6 (22.4) | 5.4 (3.0) |
| Refinement | |||
| Resolution (Å) | 35.56–1.6 | 31.49–2.0 | 46.01–2.5 |
| No. of reflections | 545106 | 281608 | 36963 |
| R work/R free | 0.17/0.20 | 0.17/0.21 | 0.18/0.24 |
| RMSD | |||
| Bond length (Å) | 0.011 | 0.016 | 0.014 |
| Bond angles (°) | 1.41 | 1.80 | 1.48 |
| No. atoms | |||
| Protein | 1115 | 1115 | 1115 |
| Ligand | 6 | 12 | 12 |
| Water | 133 | 152 | 42 |
| B -factors | |||
| Protein (Å) | 22.80 | 21.60 | 20.70 |
| Ligand (Å) | 31.20 | 35.20 | 86.10 |