Table III. Lattice and refinement statistics.
| SeMetSCF1–141 (λ4) | SCF1–141 | |
|---|---|---|
| Lattice | ||
| space group | P212121 | P212121 |
| cell constants (a,b,c) (Å) | 71.8, 82.6, 88.2 | 73.0, 84.7, 88.8 |
| Zaa | 4 | 4 |
| Refinementb | ||
| resolution range (Å) | 20.0–2.2 | 8.0–3.3 |
| completeness (%) | 96.6 | 98.6 |
| unique reflectionsc | 49 851 | 7990 |
| R-valued (|F|>2σ) (%) | 19.9 | 20.8 |
| Rfreee (%) | 24.2 | 27.3 |
| Rsymf (%) | 5.6 | 15.2 |
| Model parameter | ||
| total non-H atoms | 3804 | 3502 |
| total residues | 448 | 447 |
| total water molecules | 264 | 0 |
| total metal ions | 3 | 0 |
| r.m.s. bond length/angle | 0.016/2.5° | 0.017/3.0° |
| average B-factor (Å2) | 32.1 | 18.7 |
| main-chain r.m.s. B (bond/angle) (Å2) | 1.2/1.6 | 1.9/2.2 |
| side-chain r.m.s. B (bond/angle) (Å2) | 2.1/2.4 | 3.0/3.3 |
aZa, number of molecules in the asymmetric unit.
bThe reflection data higher than the resolution range were not included in the refinement due to poor Rsym in these resolution shells.
cUnique reflections are determined by point group 222 for the SeMetSCF1–141 data set to distinguish Bijvoet-related reflections and by point group mmm for the SCF1–141 data set.
dR-value = Σhkl||Fo| – |Fc||/Σhkl|Fo|
eA subset of the data (6%) was excluded from the refinement and used for the free R-value calculation.
fRsym for the SeMetSCF1–141 data set was calculated in the resolution range of 25–2.2 Å and the for SCF1–141 data set in the resolution range 13–3.3 Å.