Table 1.
Data collection, phasing and refinement statisticsa
| Native | SeMet | |
|---|---|---|
| Space group | P212121 | P212121 |
| Unit cell parameters (Å) | a = 51.1, b = 75.6, c = 146.4 | a = 51.1, b = 76.4, c = 145.2 |
| Wavelength (Å) | 0.9793 | 0.9793 |
| Data collection statistics | ||
| Resolution range (Å) | 50.00–1.76 (1.82–1.76) | 50.00–2.00 (2.07–2.00) |
| Number of reflections | 56417 (5499) | 38716 (3813) |
| Completeness (%) | 99.7 (98.6) | 99.9 (100.0) |
| R merge b | 0.071 (0.452) | 0.099 (0.644) |
| Redundancy | 7.2 (6.5) | 7.2 (7.3) |
| Mean I/σ | 22.5 (3.5) | 12.0 (3.1) |
| Phasing statistics | ||
| f', f'' used in phasing | -8.0, 4.3 | |
| Figure of merit | 0.414 | |
| Refinement statistics | ||
| Resolution range (Å) | 47.96–1.76 | |
| R cryst c/Rfreed (%) | 19.7/23.3 | |
| RMSD bonds (Å) | 0.007 | |
| RMSD angles (deg) | 1.00 | |
| Average B-factor (Å2) | 42.0 | |
| Number of water molecules | 293 | |
| Ramachandran favored (%) | 99.2 | |
| Ramachandran allowed (%) | 0.6 | |
aValues in parentheses are for the highest resolution shell.
b R merge = ΣhΣ|Ii(h) − <I(h)> |/ ΣhΣiIi(h), where Ii(h) is the intensity of an individual measurement of the reflection and <I(h)> is the mean intensity of the reflection.
c R cryst = Σh||Fobs| − |Fcalc||/Σh|Fobs|, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively.
d R free was calculated as Rcryst using ∼5% of the randomly selected unique reflections that were omitted from structure refinement.