Table 1.
Data Collection and Refinement Statistics
| Data Collection | |
| Resolution range | 36.08–1.66 (1.72–1.66) |
| Space group | P 212121 |
| Unit cell | |
| a,b,c (Å) | 39.12 73.81 171.6 |
| Total reflections | 297,761 (28,914) |
| Unique reflections | 57,811 (5,488) |
| Multiplicity | 5.2 (5.3) |
| Completeness (%) | 96.57 (93.13) |
| I/σI | 10.5 (1.7) |
| R-merge (%) | 9.21 (83.51) |
| R-meas (%) | 10.24 (92.68) |
| R-pim (%) | 4.353 (39.31) |
| CC1/2 | 0.997 (0.675) |
| Refinement | |
| No. reflections | 57,811 (5,488) |
| Reflections for Rfree | 2,905 (292) |
| Rwork | 15.7 (27.5) |
| Rfree | 19.1 (30.0) |
| No. non-H atoms | 4,544 |
| Macromolecules | 4,084 |
| Ligands | 58 |
| Solvent | 402 |
| Protein residues | 502 |
| RMSD | |
| Bond lengths (Å) | 0.012 |
| Bond angles (˚) | 1.09 |
| Ramachandran plot | |
| Favored (%) | 98.38 |
| Allowed (%) | 1.62 |
| Outliers (%) | 0.00 |
| Average B-factor | 33.31 |
| Macromolecules | 32.22 |
| Ligands | 52.94 |
| Solvent | 41.52 |
Statistics for the highest-resolution shell are shown in parentheses.
RMSD, root-mean-square deviation.