Table 2. Refinement statistics and results of MolProbity validation for reassembled GH9-CBM3c complex.
| Space group | P212121 |
| Resolution range | 30–1.68 |
| No. of reflections in working set | 71,559 |
| No. of reflections in test set | 3,580 |
| No. of protein atoms | 5,071 |
| No. of solvent atoms | 835 |
| No. of Cl ion atoms | 3 |
| No. of Ca ion atoms | 2 |
| Overall B factor from Wilson plot (Å2) | 16.06 |
| Averaged B factor (Å2) | 21.12 |
| R cryst | 0.1441 |
| R free | 0.1759 |
| Geometry | |
| RMS bonds (Å) | 0.014 |
| RMS bond angles (°) | 1.371 |
| MolProbity validation | |
| Ramachandran favored (%) (goal > 98%) | 96.7 |
| Ramachandran outliers (%) (goal < 0.2%) | 0.5 |
| Cβ deviations > 0.25 Å (goal 0) | 1 |
| Clash scorea (all atoms) | 2.88 |
| Rotamer outliers (%) (goal < 1%) | 0.8 |
| Residues with bad bonds (%) (goal < 1%) | 0.00 |
| Residues with bad angles (%) (goal < 0.5) | 0.33 |
Notes.
a
Clash score is the number of serious steric overlaps (>0.4 Å) per 1,000 atoms.