Table 1.
Data Collection and Refinement Statistics
| Data Collection | PolιU | PolιU.dATP | PolιU.dGTP |
|---|---|---|---|
| Resolution (Å) | 2.3 | 2.85 | 2.2 |
| No. of Measured | 371962 | 198630 | 429934 |
| No. of Unique | 26617 | 14231 | 30091 |
| Data Coverage (%) | 99.7(97.2) | 100(100) | 99.9(100.0) |
| Rmerge (%)a, b | 6.8(36.1) | 9.4(38.0) | 8.6 (43.3) |
| I/σ | 44.0(6.0) | 31.3 (6.1) | 31.4 (5.9) |
| Refinement Statistics | |||
| Resolution Range | 50-2.3 | 50-2.85 | 50-2.2 |
| Reflections | 25488 | 13690 | 28795 |
| Rcryst (%)c | 25.2 | 24.1 | 25.4 |
| Rfree (%)d | 28.0 | 28.2 | 27.0 |
| Non-hydrogen atoms | |||
| Protein | 2872 | 2877 | 2877 |
| DNA | 320 | 320 | 320 |
| Incoming NTP | 30 | 31 | |
| Mg2+ ion | 1 | 2 | |
| Water | 237 | 156 | 272 |
| B factors (Å2) | |||
| Protein | 52.9 | 52.4 | 51.5 |
| DNA | 54.1 | 44.1 | 50.1 |
| Incoming NTP | 76.2 | 50.9 | |
| Mg2+ ion | 57.2 | 61.4 | |
| Water | 42.1 | 38.9 | 45.4 |
| Rms deviations | |||
| Bonds (Å) | 0.006 | 0.007 | 0.006 |
| Angles (°) | 1.3 | 1.3 | 1.2 |
| Ramachandran Plot Quality | |||
| Most favored (%) | 86.4 | 83.8 | 84.6 |
| Generously allowed | 13.3 | 15.6 | 15.1 |
| Disallowed (%) | 0.3 | 0.6 | 0.3 |
a
Values for outermost shells are given in parentheses
b
Rmerge =Σ|I-<I>|/ΣI, where I is the integrated intensity of a given reflection.
c
Rcryst = Σ∥Fobserved| − |Fcalculated∥/Σ|Fobserved|
d
For Rfree calculations ~ 8% of data excluded from refinement was used for the PolιU, PolιU.dATP, and PolιU.dGTP complexes.