Table 3. Structure refinement.
Values in parentheses are for the outer resolution shell.
Resolution (Å) | 36.68–1.53 |
Completeness (%) | 96.3 (95.9) |
No. of reflections, working set | 122621 (5965) |
No. of reflections, test set | 6883 [5.33%] |
R work/R free | 0.179/0.209 |
No. of atoms | |
Protein | 5947 |
Water | 689 |
Ligand (glycerol) | 54 |
Average B factors (Å2) | |
Overall | 30.3 |
Protein | 28.8 |
Ligand | 62.8 |
Water | 40.5 |
R.m.s. deviations | |
Bond lengths (Å) | 0.007 |
Bond angles (°) | 1.070 |
Ramachandran plot | |
Most favoured (%) | 98.0 |
Outliers (%) | 0.0 |
MolProbity overall score | 1.36 |
MolProbity clashcore | 3.19 |