Table 1. Data collection and refinement statistics.
| Form-I apo | Form-I BaUTP | Form-II MgUTP | Form-II MgATP | Form-III apo | Form-IV apo | |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Space group | P212121 | P212121 | P21 | P21 | P43212 | P43212 |
| Cell dimensions | ||||||
| a, b, c (Å) | 77.63, 87.78, 185.07 | 77.33, 88.40, 184.19 | 79.79, 85.11, 93.76 | 77.66, 88.56, 93.82 | 173.14, 173.14, 208.58 | 142.53, 142.53, 282.69 |
| α, β, γ (o) | 90, 90, 90 | 90, 90, 90 | 90, 99.57, 90 | 90, 98.66, 90 | 90, 90, 90 | 90, 90, 90 |
| Wavelength (Å) | 0.98000 | 1.5000 | 0.98000 | 0.98000 | 0.98000 | 0.98000 |
| Resolution (Å)*,† | 50–2.8 (2.90–2.80) | 50–2.95 (3.05–2.95) | 50–2.7 (2.80–2.70) | 50–2.8 (2.90–2.80) | 50–3.4 (3.53–3.40) | 50–3.2 (3.32–3.21) |
| Rsym*,† | 0.188 (1.866) | 0.258 (2.012) | 0.084 (0.700) | 0.134 (1.448) | 0.334 (1.342) | 0.375 (2.225) |
| I/σI *,† | 10.2 (1.3) | 15.4 (2.3) | 12.3 (1.9) | 13.1 (1.4) | 8.7 (2.3) | 14.3 (2.0) |
| CC1/2*,† | 0.998 (0.635) | 0.998 (0.839) | 0.997 (0.635) | 0.998 (0.530) | 0.993 (0.751) | 0.995 (0.694) |
| Completeness (%)*,† | 99.8 (98.6) | 99.9 (99.5) | 99.2 (97.7) | 99.8 (98.9) | 89.8 (37.0) | 99.9 (99.2) |
| Redundancy*,† | 9.5 (9.1) | 28.8 (28.7) | 3.4 (3.4) | 6.8 (6.6) | 13.0 (12.3) | 26.4 (26.4) |
| Phasing | ||||||
| Ba sites | 2 | |||||
| Figure of merit | 0.280 | |||||
| Refinement | ||||||
| Resolution (Å) | 20–2.8 | 20–2.95 | 20–2.7 | 20–2.8 | 20–3.4 | 20–3.2 |
| No. of reflections | 31,837 | 27,435 | 33,814 | 31,113 | 39,562 | 48,397 |
| Rwork/Rfree | 25.29/29.69 | 24.60/29.38 | 22.88/25.69 | 24.10/28.24 | 21.40/25.82 | 20.28/24.18 |
| No. of atoms | ||||||
| Protein | 7,567 | 7,522 | 7,527 | 7,527 | 15,026 | 12,187 |
| Ligand/ion | 2 | 62 | 70 | 66 | – | 7 |
| Water | – | – | 2 | 2 | – | – |
| B-factors (Å2) | ||||||
| Protein | 76.8 | 68.9 | 68.1 | 82.0 | 58.90 | 73.70 |
| Ligand/ion | 73.1 | 40.1 | 72.0 | 162.0 | – | 54.30 |
| Water | – | – | 38.2 | 92.8 | – | – |
| R.m.s.d's | ||||||
| Bond lengths (Å) | 0.003 | 0.006 | 0.007 | 0.003 | 0.003 | 0.003 |
| Bond angles (°) | 0.79 | 0.89 | 1.02 | 0.89 | 0.84 | 0.77 |
*Values in parentheses are for highest-resolution shell.
†Data set of form-III apo crystal was anisotropically scaled and truncated to 3.4, 3.4 and 3.8 Å resolutions along the a*, b* and c* axes, respectively.