TABLE 2.
Data collection, phasing, and refinement statistics
| Data collection | Iron peak | Native |
|---|---|---|
| APS beamline | GM/CA-CAT (sector 23) | SBC-CAT (sector 19) |
| Wavelength (Å) | 1.74 | 0.979 |
| Resolution (Å)a | 40.0-2.3 | 50.0-1.78 |
| Unique observations | 13,948 | 29,750 |
| Total observations | 195,626 | 194,503 |
| Completeness (%) | 100 (100) | 98.9 (93.3) |
| Redundancy | 14.0 (14.0) | 6.5 (4.6) |
| I/σ | 19.4 (19.3) | 13.0 (3.2) |
| Rsymb(%) | 6.8 (16.8) | 6.3 (45.1) |
| Iron sites used for phasing | 4 | |
| Figure of merit (after density modification) | 0.374 (0.897) | |
| Refinement | ||
| Rwork (%)c | 20.9 | |
| Rfree (%)d | 23.5 | |
| Molecules per asymmetric units | 2 | |
| No. of protein non-hydrogen atoms | 2066 | |
| No. of protein non-hydrogen atoms | 157 | |
| r.m.s.d. bond length (Å) | 0.0048 | |
| r.m.s.d. bond angle (°) | 1.14 | |
| Average B-value (Å2) | 37.7 | |
a
Values in parentheses are for the highest resolution shell (1.84 to 1.78 Å).
b
Rsym = Σi Σhkl|Ii(hkl) − 〈I(hkl)〉|/Σhkl〈I(hkl)〉 where Ii(hkl) is the ith measured diffraction intensity, and 〈I(hkl)〉 is the mean of the intensity for the Miller index (hkl).
c
Rwork = Σhkl|Fo(hkl)| − |Fc(hkl)||/Σhkl|Fo(hkl)|.
d
Rfree = Rwork for a test set of reflections (5%).