TABLE 1.
Data collection and refinement statistics for ParF-ADP and ParF-AMPPCP complexes
| Complex |
||||
|---|---|---|---|---|
| ParF-ADP | ParF-ADP | ParF-AMPPCP | ParF-AMPPCP | |
| Data collection | ||||
| Space group | P21 | P21 | I422 | C2221 |
| Cell constants | a = 39.5, b = 78.3, c = 68.5 Å β = 93.0 | a = 54.7, b = 80.2, c = 67.0 Å β = 112.6 | a = b = 87.6, c = 150.0 Å | a = 86.9, b = 121.6, c = 87.4 Å |
| Molecules in ASUa | 2 | 2 | 1 | 2 |
| Resolution (Å) | 78.3-1.80 | 80.1-2.45 | 75.6-2.99 | 43.2-2.90 |
| Overall Rsym (%)b | 5.6 (39.6)c | 7.9 (36.6) | 6.9 (43.8) | 11.9 (44.2) |
| Overall I/σ(I) | 13.0 (2.8) | 8.8 (2.2) | 17.2 (2.4) | 6.1 (1.8) |
| No. total reflections | 82,032 | 40,825 | 62,439 | 79,603 |
| No. unique reflections | 34,508 | 20,740 | 6763 | 11,316 |
| Refinement statistics | ||||
| Resolution (Å) | 78.3-1.80 | 80.1-2.45 | 75.6-2.99 | 43.2-2.90 |
| Rwork/Rfree (%)d | 19.9/24.3 | 20.2/24.0 | 27.8/29.6 | 23.5/26.2 |
| r.m.s.d. | ||||
| Bond angles | 1.10° | 1.10° | 1.21° | 1.19° |
| Bond lengths (Å) | 0.005 | 0.005 | 0.009 | 0.010 |
| Ramachandran analysis | ||||
| Most favored (%/no.) | 92.8/347 | 91.4/341 | 89.2/189 | 86.2/318 |
| Add. allowed (%/no.) | 7.2/27 | 8.6/32 | 9.9/21 | 13.8/51 |
| Gen. allowed (%/no.) | 0.0/0 | 0.0/0 | 0.9/2 | 0.0/0 |
| Disallowed (%/no.) | 0.0/0 | 0.0/0 | 0.0/0 | 0.0/0 |
a ASU, asymmetric unit; r.m.s.d., root mean square deviation.
b Rsym = ΣΣ|Ihkl − Ihkl(j)|/ΣIhkl, where Ihkl(j) is the observed intensity and Ihkl is the final average value of intensity.
c Values in parentheses are for the highest resolution shell.
d Rwork = Σ‖Fo| − |Fc‖/Σ|Fo| and Rfree = Σ‖Fo| − |Fc‖/Σ|Fo|, where all reflections belong to a test set of 5% randomly selected data.