Table 1.
Crystallographic data for the E. coli TS K48Q mutant structures.
| K48Q-dUMP | K48Q-5NO2dUMP | K48Q-5NO2dUMP-U89 | |
|---|---|---|---|
| PDB accession code | 2VET | 3B5B | 2VF0 |
| Unit Cell | |||
| Space group | I213 | P63 | P63 |
| a (Å) | 132.9 | 127.4 | 127.2 |
| c (Å) | 67.8 | 67.9 | |
| Data Collection | |||
| Resolution(Å) | 15-2.2 | 25.5-2.7 | 34-3.0 |
| Unique reflections | 18,173 | 16,931 | 12,094 |
| Multiplicity | 4.4 | 4.8 | 4.7 |
| Completeness (%)1 | 91.5(76.6) | 97.4(92.7) | 95.1(89.3) |
| I/σ(I) | 4.8/1.5 | 7.2/1.7 | 3.9/1.3 |
| Rsym2 | 0.09 | 0.09/0.40 | 0.17/0.5 |
| Refinement | |||
| Rcrys3 (working set / test set) | 0.185(0.24) | 0.193(0.30) | 0.180(0.28) |
| Rfree (working set / test set) | 0.205(0.24) | 0.234(0.35) | 0.239(0.35) |
| Root mean square deviations | |||
| Bond lengths | 0.010 Å | 0.007 Å | 0.009 Å |
| Bond angles | 1.8 ° | 1.4 ° | 1.4 ° |
| Dihedral angles | 25.5 ° | 24.7 ° | 23.3 ° |
| Improper angles | 1.22 ° | 0.74 ° | 0.9° |
| Standard error from Luzzati plot | 0.24 Å | 0.3 Å | 0.29 Å |
1
Total (outer shell).
2
Rsym = (Σh|Ih - 〈I〉)| / (ΣhIh).
3
Rcrys = (Σh|Fobs - Fcalc|) / (ΣhFobs), where the working and test sets are randomly selected.