Table 1. Data Collection, phasing and refinement statistics.
| Construct | Full-length UDP | TarS217-573 | TarS1-349 Native | TarS1-349 UDP | TarS1-349 UDP-GlcNAc | TarS1-349 UDP-GlcNAc No Mn2+ |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Space group | P21 | P32 | C2 | P21 | P1 | P1 |
| Cell dimensions | ||||||
| a, b, c (Å) | 71.85 191.47 97.03 | 105.66 105.66 80.48 | 98.66 58.66 86.68 | 53.07 60.19 65.39 | 57.51 57.58 86.48 | 57.002 57.37 86.786 |
| α,β,γ (°) | 90 109.5 90 | 90 90 120 | 90 97.01 90 | 90 101.51 90 | 83.81 82.92 61.88 | 83.027 84.553 62.262 |
| Wavelength (Å) | 1.000 | 0.979 | 1.000 | 1.542 | 1.000 | 0.984 |
| Resolution (Å) | 35.90–4.0 (4.38–4.0) | 52.83–2.31 (2.39–2.31) | 42.29–2.3 (2.38–2.3) | 28.28–2.22 (2.30–2.22) | 31.43–2.33 (2.41–2.33) | 48.56–1.9 (1.97–1.9) |
| Rsym | 0.123 (0.665) | 0.1409 (1.013) | 0.05811 (0.3529) | 0.04976 (0.2) | 0.07954 (0.4743) | 0.06231 (0.7734) |
| CC1/2 | 0.99 (0.796) | 0.998 (0.644) | 0.998 (0.932) | 0.999 (0.959) | 0.993 (0.622) | 0.997 (0.448) |
| I / σI | 8.0 (2.1) | 18.14 (2.02) | 15.88 (4.00) | 23.09 (8.61) | 9.91 (2.10) | 8.78 (1.12) |
| Completeness | 0.99 (0.99) | 0.98 (0.94) | 0.97 (0.98) | 1.00 (0.96) | 0.95 (0.96) | 0.95 (0.94) |
| Redundancy | 3.5 (3.5) | 10.7 (6.9) | 3.7 (3.9) | 4.9 (4.5) | 2.0 (2.0) | 2.0 (2.0) |
| Refinement | ||||||
| Resolution (Å) | 4.0 | 2.31 | 2.3 | 2.22 | 2.33 | 1.9 |
| No. reflections | 20792 (4940) | 22767 (2134) | 21511 (2131) | 19997 (1944) | 39577 (3975) | 71900 (7140) |
| Rwork / Rfree | 0.280/0.306 | 0.223/0.268 | 0.214/0.253 | 0.176/0.218 | 0.189/0.233 | 0.189/0.226 |
| No. atoms | ||||||
| Protein | 13620 | 2916 | 2738 | 2744 | 5668 | 5674 |
| Ligand/ion | 0 | 5 | 46 | 100 | 78 | |
| Water | 0 | 181 | 163 | 173 | 319 | 364 |
| B-factors | ||||||
| Protein | 185.42 | 54.10 | 51.23 | 31.88 | 42.64 | 38.50 |
| Ligand/ion | n/a | 52.75 | n/a | 44.76 | 41.47 | 40.56 |
| Water | n/a | 43.84 | 46.10 | 39.46 | 40.17 | 41.71 |
| R.m.s deviations | ||||||
| Bond lengths (Å) | 0.003 | 0.004 | 0.005 | 0.008 | 0.004 | 0.014 |
| Bond angles (°) | 0.62 | 0.7 | 0.69 | 1.01 | 0.66 | 1.18 |