Table 1.
Crystallographic data and refinement statistics
| Data collection | SeMetNBfpC | ||
|---|---|---|---|
| Peak | Edge | Remote | |
| Beamline | ALS 5.0.1 | ||
| Space group | P212121 | ||
| Cell dimensions | 42.83, 61.83, 78.27 | ||
| α, β, γ(°) | 90.0, 90.0, 90.0 | ||
| Resolution (Å) | 20.0–1.90 | 20.0–2.0 | 20.0–2.10 |
| Wavelength (Å) | 0.9791 | 0.9793 | 0.9639 |
| Completeness (%) | 99.9 (99.6) | 98.5 (99.4) | 95.2 (94.0) |
| Observed reflections | 67,381 | 56,740 | 49,574 |
| Unique reflections | 16,999 | 14,243 | 12,283 |
| Rsym(%)a,b | 6.1 (24.7) | 5.7 (23.6) | 6.6 (25.8) |
| I/σ(I) | 28.7 (4.3) | 27.3 (5.6) | 20.0 (3.3) |
| Refinement Statistics | |||
|---|---|---|---|
| Resolution limits (Å) | 20.0–1.9 | ||
| Molecules/A.U. | 1 | ||
| Rcryst(%)c | 21.7 | ||
| Rfree (%)d | 22.7 | ||
| No. of reflections used | 16509 | ||
| No. of atoms | |||
| Protein | 1266 | ||
| Water | 119 | ||
| B-factor (Å2) | |||
| Average | 26.1 | ||
| Protein | 25.3 | ||
| Water | 34.6 | ||
| RMS deviations | |||
| Bond lengths (Å) | 0.005 | ||
| Bond angles (°) | 1.24 | ||
| Ramachandran plot | |||
| Most favoured | 92.9 | ||
| Allowed | 6.4 | ||
| Generously allowed | 0.7 | ||
| Disallowed | 0.0 |
a
Values in parentheses correspond to the highest resolution shell
b
Rsym is the unweighted R value on I between symmetry mates: Σhkl Σj |I(hkl)−<I(hkl)>| / Σhkl ΣI(hkl).
c
Rcryst= Ihkl ∥Fobs(hkl)| − |Fcalc(hkl)∥ / Σhkl |Fobs(hkl)|.
d
Rfree is the cross validation R factor for 5% of reflections against which the model was not refined.