Table 1.
Data collection and refinement statistics
|
E. coli LeuRS + E. coli tRNA (UAA) |
Editing + Leucine |
Editing + benzoxaborole |
Editing + benzoxaborole |
Aminoacylation + LeuAMS |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P212121 | P212121 | P21 | C2 |
| Cell dimensions | ||||
| a, b, c (Å) | 77.08, 119.37, 141.10 |
76.18, 118.94, 141.03 |
89.68, 77.11, 91.14 | 158.66, 69.20, 228.84 |
| α, β, γ (°) | 90.00, 90.00, 90.00 |
90.00, 90.00, 90.00 | 90.00, 102.24, 90.00 |
90.00, 104.35, 90.00 |
| Resolution (Å)* | 50–2.00 (2.00 – 2.10) |
50–2.08 (2.08–2.15) | 50–2.02 (2.02–2.09) | 50–2.5 (2.50–2.60) |
| Rsym | 7.1 (71.6) | 5.6 (36.7) | 6.6 (68.8) | 8.4 (51.5) |
| I / σI | 10.5 (2.0) | 20.1 (3.1) | 14.2 (1.6) | 11.1 (2.1) |
| Completeness (%) | 99.3 (99.1) | 96.7 (74.2) | 98.2 (84.5) | 90.3 (76.6) |
| Redundancy | 3.90 (3.76) | 3.91 (2.80) | 3.65 (2.81) | 2.89 (2.16) |
| Refinement | ||||
| Resolution (Å) | 2.0 | 2.08 | 2.02 | 2.5 |
| No. reflections work/free |
83506/4411 | 71134/3759 | 74330/3977 | 71885/3826 |
| Rwork / Rfree | 0.210 / 0.257 | 0.199 / 0.244 | 0.208 / 0.249 | 0.188 / 0.250 |
| No. atoms | ||||
| Protein | 6465 | 6517 | 6476 | 2 × 6836 |
| tRNA | 1516 | 1711 | 1777 | 2 × 1653 |
| Ligand | 9 (Leucine) | 9 (AN2679) | 9 (AN2679) | 64 (2 × LeuAMS) |
| Mg2+ | 1 | 2 | 1 | 2 |
| Water/other | 415 | 325 / 4 glycerol | 402 | 169 |
| B-factors | ||||
| Protein | 42.1 | 30.4 | 42.3 | 46.2[A]b/62.5[D] |
| tRNA | 68.6 | 55.6 | 80.9 | 51.3[B]/74.1[E] |
| Ligand | 35.5 | 29.9 | 31.9 | 23.9[F]/36.4[G] |
| Mg2+ | 62.1 | 47.9 | 50.1 | 61.7[M] |
| Water | 45.1 | 31.4 | 39.4 | 41.1[Z] |
| R.M.S. deviations | ||||
| Bond lengths (Å) | 0.014 | 0.011 | 0.013 | 0.014 |
| Bond angles (°) | 1.68 | 1.50 | 1.64 | 1.77 |
a
Values in parentheses are for highest-resolution shell.
b
Values are for each molecule in the asymmetric unit with chain indicator given in square brackets.