Table 2.
Data collection, molecular replacement, and structure refinement statistics
| Data set | PBP2 | PBP2:MreC |
|---|---|---|
| Data collection | ||
| X-ray source | BM30A | ID23EH2 |
| Detector | ADSC Q315R | MARCCD 225 |
| Wavelength (Å) | 0.979526 | 0.87260 |
| Scan-range (o) | 182 | 199 |
| Oscillation (o) | 1 | 1 |
| Space group | P21 | C2 |
| a (Å) | 71.40 | 338.66 |
| b (Å) | 140.96 | 48.34 |
| c (Å) | 81.30 | 151.51 |
| β (°) | 101.7 | 113.01 |
| Overall resolution (Å) | 45.39–3.03 | 43.94–2.74 |
| No. observed/unique reflections | 81345/27837 | 144817/52464 |
| High-resolution shell (Å) | 3.21–3.03 | 2.90–2.74 |
| Completeness (%) (last shell) | 90.8 (84.5) | 86.5 (83.1) |
| R sym (last shell) | 12.0 (43.4) | 7.3 (41.0) |
| I/σ(I) (last shell) | 12.15 (3.0) | 19.84 (3.0) |
| CC1/2 | 98.9 (85.4) | 99.7 (89.9) |
| Wilson plot B-factor (Å2) | 37.46 | 45.79 |
| Molecular replacement | ||
| Mol/ASU | 2(PBP2) | 2(PBP2), 4(MreC) |
| Balbes probability (%) (2(PBP2)) | 89.72 | — |
| Phaser LLG score (2(PBP2)) | — | 487 |
| Refinement | ||
| Initial R work/R free (%) | 43.37/46.74 | 47.74/50.77 |
| Final R work/R free (%) | 25.10/28.77 | 25.69/29.22 |
| RMS deviation, bond lengths (Å) | 0.010 | 0.008 |
| RMS deviation, bond angles (°) | 1.268 | 1.269 |
| Mean B-factor (Å2) | 51.47 | 60.03 |
| No. of protein atoms | 8332 | 13312 |
| No. of water molecules | 24 | 69 |
| No. of sulfate molecules | 3 | |
| Residues in most favored/allowed region of Ramachandran plot (%) | 99.8 | 99.8 |