Table I.
Data Collection and Refinement Statistics for SsfS6 and SsfS6-TDP complex
| SsfS6 | SsfS6-TDP | |
|---|---|---|
| Data collection | ||
| Resolution range (Å) | 50-2.40 | 50-2.40 |
| Wavelength (Å) | 1.13 | 1.13 |
| Space group | P6122 | P6122 |
| a, b, c (Å) | 82.61, 82.61, 230.52 | 81.14, 81.14, 229.91 |
| No. of molecules per asymmetric unit | 1 | 1 |
| Measured reflections | 218,101 | 288,940 |
| Unique reflections | 18,943 | 18,077 |
| Rmerge | 0.094 (1.00) | 0.20 (0.88) |
| Completeness | 99.04 (96.18) | 98.94 (93.87) |
| Redundancy | 11.5 (11.8) | 15.9 (16.0) |
| Mean I/sigma(I) | 11.24 (1.54) | 8.24 (2.41) |
| Refinement | ||
| Rcryst/Rfreea | 0.224/0.262 | 0.244/0.269 |
| No. of protein atoms | 2,642 | 2,687 |
| No. of ligand atoms | - | 25 |
| No. of solvent atoms | 110 | 67 |
| Average B factor (Å2) | ||
| Protein | 39.7 | 32.3 |
| Water | 36.5 | 26.3 |
| TDP | - | 26.7 |
| RMSD from ideal | ||
| Bond length (Å) | 0.004 | 0.005 |
| Bond angles (deg) | 0.861 | 0.780 |
| Ramachandran plot (%) | ||
| Favored regions | 96.8 | 99.1 |
| Allowed regions | 2.9 | 0.9 |
| Outliers | 0.3 | 0 |
| PDB ID | 4FZR | 4G2T |
Values in parentheses are for the highest resolution shell.
a
Rfree was calculated as Rcryst using 5.0% of randomly selected unique reflections (in thin resolution shells) that were omitted from the structure refinement.