Table 2.
Diffraction data, its statistical analysis, and parameters of the AdSS structure deposited in the PDB.
| Structure | H. pylori AdSS with PLP and IMP PDB 8QWA |
|---|---|
| Resolution range (Å) | 29.80–1.85 (1.89–1.85)a |
| Space group | I 1 2 1 |
| Unit cell: a, b, c (Å) α, β, γ (°) |
68.9 61.1 119.3 90.0 98.9 90.0 |
| Total number of reflections | 984 730 (32 859) |
| Number of unique reflections | 41 958 (2580) |
| Multiplicity | 23.5 (12.7) |
| Completeness (%) | 100.0 (100.0) |
| Mean I/σ(I) | 48.0 (8.3) |
| Wilson B factor | 12.36 |
| Rmerge | 0.049 (0.251) |
| Rmeas | 0.05 (0.261) |
| Rpim | 0.01 (0.073) |
| Reflections used for refinement | 41 870 |
| Reflections used for calculation of Rfree | 4135 |
| Rwork | 0.166 |
| Rfree | 0.201 |
| Atoms without hydrogen atoms for: | |
| Macromolecules | 3199 |
| Ligands | 49 |
| Solvent | 267 |
| Number of amino acids | 402 |
| RMS(bonds) | 0.0103 |
| RMS (angles) | 1.759 |
| Ramachandran optimal | 384 (95.52%) |
| Ramachandran allowed | 16 (3.98%) |
| Ramachandran outliers | 2 (1.43%) |
| Rotamer outliers (%) | 13 |
| Atomic overlapping index | 4.6 |
| Average B-factor for: | |
| Macromolecules | 19.29 |
| Ligands | 29.56 |
| Solvent | 26.7 |
aStatistical data for the highest resolution shell are given in parenthesis.