Table 1.
Statistics of the crystallographic analysis
| MAD analysis (Beamline X25) | Resolution, Å | Reflections (measured/unique) | Completeness, % (overall/outer shell) | Rsym, % (overall/outer shell) | Phasing power (acentric/centric) |
|---|---|---|---|---|---|
| Structure determination | |||||
| λ1 (0.97953 Å) | 50.0–1.94 | 40,406/4,782 | 99.9/100.0 | 5.3/5.8 | —/— |
| λ2 (0.97935 Å) | 50.0–1.94 | 40,457/4,787 | 99.9/100.0 | 5.1/5.4 | 1.24/0.97 |
| λ3 (0.97780 Å) | 50.0–1.94 | 40,948/4,791 | 99.9/100.0 | 4.5/5.0 | 1.29/1.06 |
| λ4 (0.98089 Å) | 50.0–1.94 | 40,558/4,793 | 99.9/100.0 | 4.2/4.6 | 1.03/1.06 |
| Overall MAD figure of merit (acentric/centric) 0.8048/0.7193 | |||||
| Refinement statistics for native data (Beamline ID-19) | |||||
| Resolution, Å | 20.0–1.02 | ||||
| Rsym | 5.9 | ||||
| Completeness, % | 99.0 | ||||
| R factor (F0 > 4σ/all data) | 0.114/0.126 | ||||
| Free R factor (F0 > 4σ/all data) | 0.134/0.145 | ||||
| rmsd | |||||
| Bond length, Å | 0.007 | ||||
| Angle distance, Å | 0.025 | ||||
Rsym = ∑|I − 〈I〉|∑I, where I is observed intensity, 〈I〉 is average intensity obtained from multiple observations of symmetry-related reflections. Pairs of Friedel-related reflections of all datasets treated as two different reflections until refinement rms bond lengths and rms bond angles are the respective rms deviations (rmsd) from ideal values. Free R factor was calculated with 5% of the data omitted from the structure refinement.