TABLE 2.
Summary of data collection and refinement statistics
Values in parentheses correspond to the highest resolution shell.
| PslG(31–442) | PslG(31–442) + mannose | |
|---|---|---|
| Data collection | ||
| Beamline | NSLS X29 | CLS 08ID-1 |
| Wavelength (Å) | 1.075 | 0.979 |
| Space group | P41212 | P41212 |
| Cell dimensions | ||
| a, b, c (Å) | 83.2, 83.2 163.40 | 83.6, 83.6 163.4 |
| α, β, γ (degrees) | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 50.00–2.00 (2.07–2.00) | 50.00–1.90 (1.97–1.90) |
| No. of reflections | 1,197,746 | 563,367 |
| No. of unique reflections | 39,575 | 46,642 |
| Redundancy | 30.3 (28.7) | 12.1 (12.5) |
| I/σI | 36.8 (6.1) | 36.7 (4.8) |
| Completeness (%) | 100 (100) | 100 (100) |
| Rmerge (%)a | 13.8 (65.6) | 10.7 (63.9) |
| Refinement | ||
| Rwork/Rfreeb | 14.9/18.8 | 15.5/18.7 |
| No. of atoms | ||
| Protein | 3346 | 3341 |
| Cadmium | 4 | 4 |
| Chlorine | 1 | 1 |
| Ligands | 16 | 52 |
| Water | 387 | 355 |
| Average B-factors (Å2)c | ||
| Protein | 23.2 | 27.1 |
| Cadmium | 57.6 | 51.5 |
| Chlorine | 52.8 | 65.0 |
| Ligands | 46.8 | 73.1 |
| Water | 32.7 | 37.2 |
| Root mean square deviations | ||
| Bond lengths (Å) | 0.007 | 0.007 |
| Bond angles (degrees) | 1.03 | 1.12 |
| Ramachandran plotc | ||
| Total favored (%) | 97.3 | 96.8 |
| Total allowed (%) | 100 | 100 |
| Coordinate error (Å)d | 0.16 | 0.16 |
| Protein Data Bank code | 5BX9 | 5BXA |
a Rmerge = ΣΣ|I(k) − 〈I〉|/ΣI(k), where I(k) and 〈I〉 represent the diffraction intensity values of the individual measurements and the corresponding mean values. The summation is over all unique measurements.
b Rwork = Σ‖Fo| − k|Fc‖/|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively. Rfree is the sum extended over a subset of reflections (5%) excluded from all stages of the refinement.
c As calculated using MolProbity (81).
d Maximum likelihood-based coordinate error, as determined by PHENIX (39).