Table 1.
Data collection and refinement statistics
| LptBFG-Pt | LptBFG-Hg | LptBFG-sulfur | LptBFG-Sea | |
|---|---|---|---|---|
| Data collection b | ||||
| Space group | I212121 | I212121 | I212121 | P212121 |
| Cell dimensions | ||||
| a, b, c (Å) | 105.3, 210.5, 258.9 | 100.9, 215.9, 258.6 | 106.9, 212.1, 260.6 | 110.15, 124.53, 398.09 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Wavelength (Å) | 1.07226 | 1.00068 | 1.77120 | 0.9795 |
| Resolution (Å) | 29.96–3.70 (3.90–3.70) | 22.99–5.14 (5.27–5.14) | 29.15–4.23 (4.64–4.23) | 29.96–6.00 (6.71–6.00) |
| R merge (%) | 26.2 (>100.0) | 40.9 (>100.0) | 21.1 (72.4) | 22.0 (>100.0) |
| CC 1/2 (%) | 100 (94.6) | 99.5 (76.0) | 100 (99.6) | 99.8 (84.9) |
| I/σ(I) | 15.5 (1.7) | 6.0 (1.1) | 26.4 (7.9) | 10.7 (1.5) |
| Completeness (%) | 99.8 (99.8) | 99.0 (99.3) | 97.3 (90.1) | 99.2 (100.0) |
| Redundancy | 120.8 (117.5) | 26.2 (27.9) | 173.6 (81.8) | 19.4 (20.2) |
| Phasing | ||||
| Resolution (Å) | 29.96–3.70 | |||
| Sites (Pt) | 4 | |||
| Figure of merit | 0.332 | |||
| Refinement | ||||
| Resolution (Å) | 29.96–3.70 | |||
| No. reflections | 20311 | |||
| R work/R free | 0.29/0.32 | |||
| No. atoms | ||||
| Protein | 8422 | |||
| Ligand/ion | 2 | |||
| Water | 0 | |||
| B-factors | ||||
| Protein | 112.40 | |||
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.009 | |||
| Bond angles (°) | 1.160 | |||
| Ramachandran statistics | ||||
| Allowed (%) | 96.8 | |||
| Outliers (%) | 3.2 | |||
| PDB code | 5L75 | |||
aThe SeMet crystals of LptB2FG were from Shigella flexneri
bStatistics for data collection are those prior to anisotropic correction. Data were truncated along the surface defined by I/σ(I) = 1.2 using the STARANISO web server. These corrected data were used for subsequent phasing and refinement