TABLE 1.
Crystallographic data for the PpPDO2 and MxPDO1b structures
| Data | PpPDO2 (apo-form) | PpPDO2 (complex) | MxPDO1b |
|---|---|---|---|
| PDB ID | 4YSK | 4YSL | 4YSB |
| Space group | P43 | P43 | P61 |
| Cell dimensions (a, b, c) (Å) | (79.505, 79.505, 94.523)a | (79.730, 79.730, 93.990) | (116.603, 116.603, 65.061) |
| (α, β, γ) (°) | (90, 90, 90) | (90, 90, 90) | (90, 90,120) |
| Resolution (Å) | 50.00-2.40 | 50.00-1.46 | 50-2.50 |
| Rsym | 0.165 (0.545) | 0.020 (0.042) | 0.075 (0.319) |
| I/σI | 42.143 (7.892) | 30.600 (2.957) | 33.625 (6.692) |
| Completeness (%) | 97.25 (65.0) | 98.18 (89.1) | 99.89 (99.4) |
| Redundancy | 5.5 (5.3) | 2.4 (2.2) | 11.2 (11.1) |
| Refinement | |||
| Resolution (Å) | 40.6-2.47 | 40.5-1.46 | 43.4-2.50 |
| Unique reflections | 19,717 | 99,194 | 17,540 |
| Rwork/Rfree | 0.213/0.262 | 0.180/0.204 | 0.175/0.226 |
| R.m.s deviations | |||
| R.m.s. deviation bonds (Å) | 0.002 | 0.009 | 0.003 |
| R.m.s. deviation angles (°) | 0.641 | 1.126 | 0.595 |
| Number of atoms | |||
| Protein | 4,717 | 4,871 | 3,531 |
| Ligand | 0 | 40 | 0 |
| Ion | 2 | 2 | 2 |
| Water | 131 | 637 | 127 |
| B-factors | |||
| Protein | 41.11 | 26.78 | 34.27 |
| Ligand | 67.16 | ||
| Ion | 38.24 | 23.22 | 32.58 |
| Water | 39.88 | 39.58 | 35.50 |
| Ramachandran | |||
| Favored | 94.28 | 97.38 | 96.70 |
| Outliers | 0.00 | 0.00 | 0.22 |
a Numbers in parentheses refer to the highest resolution shell.