Table 1.
Diffraction and refinement statistics
| LpxB7S (PDB: 5W8S) | LpxB7S SeMet (SAD data) | LpxB7S+UDP (PDB: 5W8X) | LpxB6S (PDB: 5W8N) | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P 32 2 1 | P 64 | P 32 2 1 | P 32 2 1 |
| Cell dimensions | ||||
| a, b, c (Å) | 68.02, 68.02, 155.1 | 111.2, 111.2, 74.19 | 67.81, 67.81, 153.9 | 67.78, 67.78, 154.50 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 155.14–2.10 (2.16–2.10) | 96.29–3.43 (3.71–3.43) | 153.88–1.98 (2.03–1.98) | 19.57–2.02 (2.07–2.02) |
| R merge | 0.066 (0.997) | 0.097 (1.926) | 0.063 (1.272) | 0.112 (1.686) |
| I / σI | 13.5 (1.6) | 21.6 (1.9) | 13.2 (1) | 14.2 (1.2) |
| Completeness (%) | 99.4 (99.9) | 100 (100) | 99.1 (97.8) | 99.6 (97.0) |
| Redundancy | 3.5 (3.6) | 10.4 (10.4) | 4.1 (3.7) | 6.5 (6.1) |
| Refinement | ||||
| Resolution (Å) | 55.07–2.10 (2.15–2.10) | Not fully refined | 54.86–1.98 (2.05–1.98) | 19.57–2.02 (2.09–2.02) |
| No. reflections | 24788 (1737) | NA | 26651 (2153) | 27680 (2650) |
| Rwork / Rfree | 0.1951/0.2226 (0.3344/0.3789) | NA | 0.1990/0.2309 (0.3512/0.3278) | 0.1872/0.2129 (0.3043/0.3439) |
| No. non-hydrogen atoms | 2953 | NA | 2964 | 3043 |
| Protein | 2,800 | NA | 2,817 | 2,859 |
| Ligand/ion | 3 | NA | 25 | 0 |
| Water | 150 | NA | 122 | 184 |
| B-factors | 45.6 | NA | 46.12 | 46.06 |
| Protein | 45.39 | NA | 46.06 | 45.80 |
| Ligand/ion | 51.25 | NA | 52.67 | |
| Water | 49.44 | NA | 46.15 | 50.20 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.003 | NA | 0.003 | 0.005 |
| Bond angles (°) | 0.507 | NA | 0.572 | 0.623 |
Statistics for highest resolution shell are shown in parentheses. Each data set corresponds to one crystal
NA, not applicable