Table 1. Crystal data, data collection and structure determination.
| Space group |
|
|
P212121 |
| Unit cell (Å) | a = 24.8, b = 40.3, c = 65.5 | ||
| Asymmetric unit (duplex) | 1 | ||
| Resolution (Å) | 100~1.6 | ||
| Unique reflections | 7855 | ||
| Completeness (%) | 86.1 | ||
| in the outer shell (%) | 69.7 (1.79~1.69 Å) | ||
| 38.4 (1.69~1.6 Å) | |||
| Multiplicity | 5.1 | ||
| Rmergea (%) | 5.8 | ||
| Structure refinement | |||
| Resolution range (Å) | 10~1.6 | ||
| Used reflection | 6515 (I/s >3) | ||
| R-factorb (%) | 21.8 | ||
| Rfreec (%) | 25.8 | ||
| DNA atoms | 488 | ||
| Water molecules | 111 | ||
| Magnesium atom | 1 | ||
| R.m.s. deviation from ideal geometry | |||
| Bond lengths (Å) | 0.004 | ||
| Bond angles (deg.) | 0.9 | ||
| Improper angles (deg.) | 1.4 | ||
| Average B-factors (Å2) | |||
| DNA | 27.6 | ||
| Waters | 39.4 | ||
| Magnesium atom | 29.7 |
aRmerge = 100 × ∑hklj|Ihklj – <Ihkl>|/∑hklj<Ihkl>
bR-factor = 100 × ∑||Fo|–|Fc||/∑Fo|, where |Fo| and |Fc| are the observed and calculated structure factor amplitudes, respectively.
cCalculated using a random set containing 10% of observations that were not included during refinement (30).