Table 2.
Crystallographic data collection and refinement statistics
| SseK3long-wavelength | SseK3apo | SseK3UDP-GlcNAc | |
|---|---|---|---|
| Residues | 14–333 | 14–333 | 14–335 |
| PDB code | 6EYR | 6EYT | |
| Data collection | |||
| Wavelength (Å) | 2.7552 | 0.97640 | 0.97950 |
| Resolution range (Å) | 49.88–2.1 | 58.24–2.2 | 48.01–2.21 |
| Highest resolution range (Å) | 2.175–2.1 | 2.279–2.2 | 2.289–2.21 |
| Space group | P21 | P212121 | P212121 |
| Cell dimensions | |||
| a, b, c (Å) | 96.08, 75.02, 101.89 | 73.61, 86.05, 95.22 | 73.97, 85.94, 96.03 |
| α, β, γ (°) | 90, 109.52, 90 | 90, 90, 90 | 90, 90, 90 |
| Total reflections | 1,430,296 (110,092)a | 230,518 (23,312) | 186,687 (10,819) |
| Unique reflections | 62,053 (4764) | 31,246 (3104) | 30,891 (2847) |
| Multiplicity | 23.0 (22.3) | 7.4 (7.5) | 6.0 (3.8) |
| Completeness (%) | 77.31 (59.94) | 99.42 (99.52) | 98.54 (91.72) |
| Mean I/σ(I) | 13.34 (1.79) | 7.79 (2.80) | 6.99 (1.18) |
| Wilson B-factor | 39.47 | 23.08 | 31.1 |
| Rmerge | 0.1655 (1.796) | 0.1509 (0.6784) | 0.1806 (1.034) |
| Rmeas | 0.1693 (1.84) | 0.1624 (0.7296) | 0.1974 (1.185) |
| Rpim | 0.03484 (0.3808) | 0.05927 (0.2654) | 0.07853 (0.564) |
| CC1/2 | 0.997 (0.707) | 0.994 (0.888) | 0.995 (0.55) |
| CC* | 0.999 (0.91) | 0.999 (0.97) | 0.999 (0.842) |
| Phasing | |||
| Resolution cutoff (Å) | 3.5 | ||
| Sites (found/expected) | 40/40 | ||
| Refinement | |||
| Reflections used in refinement | 31,203 (3092) | 30,886 (2847) | |
| Reflections used for Rfree | 1543 (131) | 1530 (124) | |
| Rwork | 0.2171 (0.2755) | 0.1963 (0.2676) | |
| Rfree | 0.2582 (0.2966) | 0.2408 (0.2891) | |
| CC (work) | 0.950 (0.846) | 0.959 (0.783) | |
| CC (free) | 0.918 (0.796) | 0.941 (0.784) | |
| Number of non-hydrogen atoms | 5185 | 5311 | |
| Protein atoms | 4867 | 4940 | |
| Ligand atoms | 86 | ||
| Solvent atoms | 318 | 285 | |
| Protein residues | 610 | 618 | |
| RMSD bond lengths (Å) | 0.003 | 0.005 | |
| RMSD angles (degrees) | 0.67 | 0.78 | |
| Ramachandran favored (%) | 98.51 | 98.37 | |
| Ramachandran allowed (%) | 1.49 | 1.63 | |
| Ramachandran outliers (%) | 0 | 0 | |
| Rotamer outliers (%) | 0 | 0.37 | |
| Clashscore | 7.05 | 8.86 | |
| Average B-factor (Å2) | 30.15 | 33.58 | |
| Macromolecules (Å2) | 29.95 | 33.3 | |
| Solvent (Å2) | 33.27 | 37.94 | |
| Ligands (Å2) | 35.49 | ||
a Highest-resolution shell values are given in parentheses.