TABLE 1.
Data collection and refinement statistics
Rmerge = Σ |I − 〈I〉|/ΣI, where 〈I〉 is the average intensity from multiple observations of symmetry-related reflections. RFriedel = Σ|I + − I−|/Σ 〈I〉; Rwork and Rfree = Σ‖Fo|−|Fc‖/Σ|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively. Rfree was calculated with 10% of the reflections not used in refinement.
| Thymine glycol·DNA complex | 5-Hydroxyuracil·DNA complex | |
|---|---|---|
| Beamlines | APS 23-ID-B + home source | APS 23-ID-B |
| No. of crystals | 2 | 1 |
| Wavelength | 1.0332 + 1.5418 Å | 1.0332 Å |
| Space group | P21 | P21 |
| Molecules per asymmetric unit | 2 | 2 |
| Data collection statistics | ||
| Resolution | 50 to 2.0 Å (2.07 to 2.00 Å) | 50 to 2.1 Å (2.18 to 2.10 Å) |
| Unit cell dimensions | ||
| a, b, c | 39.7, 121.6 80.8 Å | 39.6, 121.5, 80.7 Å |
| β (°) | 95.5° | 95.5° |
| Unique reflections | 48,426 (3,775) | 41,763 (4,439) |
| Redundancy | 8.0 (2.8) | 2.8 (2.7) |
| Rmergea | 0.133 (0.370) | 0.080 (0.232) |
| RFriedela | 0.07 (0.43) | |
| Completenessa | 94.2% (73.3%) | 92.6% (98.9%) |
| Overall I/σ(I)a | 14.9 (2.1) | 14.6 (3.5) |
| Refinement statistics | ||
| Rwork | 20.0% | 21.3% |
| Rfree | 23.0% | 26.6% |
| Root mean square deviations | ||
| Bond length | 0.005 Å | 0.005 Å |
| Bond angles | 1.16° | 0.99° |
| B-factor | ||
| Protein (molecule A, B) | 17.9, 18.3 Å2 | 23.7, 23.1 Å2 |
| DNA (molecule A, B) | 27.1, 25.1 Å2 | 31.3, 30.8 Å2 |
| Water (all molecules) | 29.4 Å2 | 30.7 Å2 |
| Ramachandran plot | ||
| Most favored | 88.4% | 88.6% |
| Additional allowed | 11.4% | 11.4% |
| Generously allowed | 0.2% | 0.0% |
| Disallowed | 0.0% | 0.0% |
a Values for the highest resolution shell are shown in parentheses.