Table 2.
Crystallographic data collection and refinement statistics of PykA
Values in parentheses are for the highest resolution shell.
| PDB code | 6QXL |
|---|---|
| Synchrotron/X-ray source | Diamond Light Source |
| Beamline | IO4-1 |
| Data collection | |
| Wavelength (Å) | 0.9159 |
| Resolution range (Å) | 405.44–2.43 (2.49–2.43) |
| Space group | P31 2 1 |
| Unit cell | |
| a, b, c, (Å) | 182.48, 182.48, 405.04 |
| a, b, g (°) | 90, 90, 120 |
| Total reflections | 4,318,494 (226,510) |
| Unique reflections | 292,996 (21,477) |
| Multiplicity | 14.7 (10.5) |
| Completeness (%) | 100.0 (100.0) |
| Mean I/σ(I) | 11.1 (1.1) |
| Resolution (Å) at mean I/σ(I) > 2 | 2.65 Å |
| Wilson B-factor | 55.5 |
| Rmerge | 0.143 (2.210) |
| Rmeas | 0.148 (2.324) |
| CC1/2 | 0.999 (0.642) |
| Refinement | |
| Resolution range (high resolution) (Å) | 158.03–2.43 (2.49–2.43) |
| Reflections used in refinement | 289,310 (21,209) |
| Reflections used for Rfree | 14,331 (1,071) |
| Rwork | 0.227 (0.298) |
| Rfree | 0.251 (0.315) |
| Number of molecules in the ASU | 12 |
| Number of non-hydrogen atoms | |
| Macromolecules | 43,331 |
| Ligands | 306 |
| Solvent | 2,268 |
| Protein residues | |
| RMS (bonds) (Å) | 0.014 |
| RMS (angles) (°) | 1.64 |
| Ramachandran favored (%) | 96.98 |
| Ramachandran allowed (%) | 2.8 |
| Ramachandran outliers (%) | 0.23 |
| Average B-factor | |
| Macromolecules | 55.65 |
| Ligands | 62.51 |
| Solvent | 50.59 |