Table 1.
Data collection phasing and refinement statistics for MAD γPNA-DNA duplex structure
| Crystal data | |||
| Space group | P212121 | ||
| Cell dimensions | |||
| a, b, c, Å | 48.19, 52.57, 61.15 | ||
| α, β, γ, ° | 90, 90, 90 | ||
| Independent molecules | 2 | ||
| Diffraction data | |||
| Peak | Inflection | Remote | |
| Wavelength, Å | 1.28449 | 1.28513 | 1.27196 |
| Resolution, Å | 1.85 | 1.87 | 1.91 |
| Reflections | 11443 | 10883 | 10720 |
| Completeness, % | 90.7(54.1) | 91.1(55.3) | 97.4(85.9) |
| I/σ (I) | 20.4(2.8) | 22.1(3.2) | 24.2(4.0) |
| Redundancy | 5.3(3.0) | 5.3(3.2) | 5.7(4.4) |
| Rmerge, % | 7.4(33.5) | 7.3(34.2) | 6.5(31.0) |
| Refinement | |||
| Reflections used | 11992 | ||
| Resolution, Å | 10–1.7 | ||
| Rwork/Rfree, % | 21.2/23.5 | ||
| No. of atoms | 1082 | ||
| PNA-DNA | 815 | ||
| Ligand/ion | 10 | ||
| Water | 257 | ||
| B-factors, Å2 | |||
| Overall | 35.5 | ||
| γPNA strands | 34.1 | ||
| DNA strands | 36.9 | ||
| Structural water | 36.6 | ||
| Zn/Mg | 37.5 | ||
| Water | 34.5 | ||
| r.m.s.d. | |||
| Bond lengths, Å | 0.015 | ||
| Bond angles, ° | 1.5 | ||
Values in parentheses are for highest-resolution shell.