Table 1. Data collection, phasing, and refinement statistics.
| Native | 5-BrUra | |
|---|---|---|
| Crystal data | ||
| Space group | P31 | P31 |
| a, Å | 34.94 | 34.97 |
| c, Å | 35.80 | 35.92 |
| Independent molecules | 1 | 1 |
| Diffraction data | ||
| Wavelength, Å | 1.200 | 0.918 |
| Resolution limits, Å | 20.0-1.66 | 20.0-1.75 |
| Total reflections | 46,117 | 94,574 |
| Unique reflections | 5,617 | 4,831 |
| Completeness, % | ||
| Overall | 97.8 | 100.0 |
| Outermost data shell | 95.1 | 100.0 |
| I/σ(I) | ||
| Overall | 15.4 | 21.2 |
| Outermost data shell | 5.1 | 11.4 |
| Rmerge, %* | ||
| Overall | 6.0 | 10.6 |
| Outermost data shell | 18.5 | 20.4 |
| Phasing | ||
| Resolution, Å | 20-2.0 | |
| Overall figure of merit | 0.40 (0.76 after dm) | |
| Refinement | ||
| Reflections used | 5,429 | |
| Resolution, Å | 20-1.66 | |
| Rfactor, %† | 19.7 | |
| Rfree, %‡ | 22.8 | |
| rms deviation from ideal geometry | ||
| Bond length, Å | 0.011 | |
| Bond angles, ° | 1.1 | |
| Average B factor, Å2 | ||
| Overall | 26.12 | |
| PNA strand | 22.35 | |
| DNA strand | 25.65 | |
| Water molecules | 37.06 |
*
Rmerge = Σ|〈I〉 — I|/Σ〈I〉 over all reflections.
†
Rfactor = Σ|Fo — Fc|/ΣFo.
‡
Rfree was calculated with 10% of data withheld from refinement.