Table 2. Data collection and refinement statistics.
| Data collection | |
| Space group | C2221 |
| Cell dimensions (Å) | 49.4×96.0×88.4 |
| Number of molecules | 1 |
| Resolution range (Å) | 20.0-1.40 (1.5-1.4)# |
| Number of measured reflections | 247406 (45974) |
| Unique reflections | 41008 (7614) |
| Completeness (%) | 99.4 (99.9) |
| Mosaicity (°) | 0.2 |
| <I/σ(I)> | 19.9 (4.1) |
| Rmerge (%) | 5.6 (49.7) |
| R meas (%)& | 6.2 (54.2) |
| Wilson B-factor (Å2) | 20.8 |
| Refinement | |
| Reflections (working/test) | 41008 (38919/2089) |
| R work/R free (%) | 17.2/18.6 |
| Number of protein atoms | 1757 |
| Number of waters | 313 |
| RMS deviation from ideal geometry | |
| Bond lengths (Å) | 0.008 |
| Bond angles (°) | 1.15 |
| Ramachandran plot | |
| Residues in most favoured regions (%) | 92.5 |
| Residues in additional allowed regions (%) | 7.0 |
| Residues in generously allowed regions (%) | 0.5 |
| Average B factors (Å2) | |
| Main chain/Side chain | 14.9/19.8 |
| Waters | 31.6 |
| S-(p-nitrobenzyl)-glutathione | 16.2 |
#
Numbers in parenthesis correspond to the highest resolution shell.
&
Redundancy-independent R-value [54].