Table 2.
Data collection and refinement statistics for X-ray crystallography.
| Data set | StSOR crystal structure |
|---|---|
| Data collectiona | |
| Space group | I23 |
| Unit cell (Å) | a = b = c = 299.81 |
| Resolution (Å) | 48.63–1.73 (1.76–1.73) |
| Total reflections | 9,527,702 (443,564) |
| Unique reflections | 460,150 (22,755) |
| Completeness (%) | 100.0 (100.0) |
| Multiplicity | 20.7 (19.5) |
| Mean I/σ(I) | 17.4 (1.8) |
| Rmerge | 0.126 (2.112) |
| Rpim | 0.028 (0.491) |
| CC1/2 | 0.999 (0.626) |
| Wilson B-factor (Å2) | 21.5 |
| Mol/ASUb | 8 |
| Refinement | |
| Resolution (Å) | 48.68–1.73 |
| No. of reflectionsc | 437,088 |
| Rwork/Rfree | 0.162/0.179 |
| Number of atoms | 21,401 |
| Number of solvents | 1258 (waters), 7 (SO4) |
| RMSD from ideal values | |
| Bond lengths (Å) | 0.012 |
| Bond angles (°) | 1.688 |
| Average B factor (Å2) | |
| Protein (chain A–H) | 27.9/28.9/28.7/28.7/29.0/29.0/29.2/28.5 |
| Fe | 35.5 |
| Solvents (SO4 and glycerol) | 46.5 |
| Water | 35.1 |
| Ramachandran plot (%) | |
| Favored/allowed/outlier | 97.7/2.3/0.0 |
| Molprobity score | 1.26 |
| Clashscore | 4.15 |
| Rotamer outliers (%) | 0.84 |
| PDB code | 6 M35 |
a
Values in parentheses are for the highest resolution shell.
b
Number of molecules per asymmetric unit.
c
Working set (95%).