Table 1. Experimental and statistical summaries for the m-iodo Hoechst and p-dimethylamino Hoechst (p-DH) structures in space group P212121.
| Normal | Partially dehydrated | Fully dehydrated | |||||
|---|---|---|---|---|---|---|---|
| IA | IB | IA | IB | p-DH | IA | IB | |
| Cell constants (Å) | a = 25.38 | a = 25.37 | a = 24.58 | a = 24.49 | a = 24.16 | a = 24.91 | a = 24.56 |
| b = 40.71 | b = 40.48 | b = 38.79 | b = 38.84 | b = 38.62 | b = 34.15 | b = 33.85 | |
| c = 66.24 | c = 66.08 | c = 63.10 | c = 63.52 | c = 63.86 | c = 61.30 | c = 61.15 | |
| Volume (Å3) | 68 440 | 67 860 | 60 160 | 60 420 | 59 590 | 52 150 | 50 840 |
| Crystallisation conditionsa | |||||||
| DNA (mM) | 0.52 | 0.57 | 0.63 | 0.63 | 0.44 | 0.63 | 0.57 |
| Ligand (mM) | 0.65 | 0.71 | 0.79 | 0.79 | 0.55 | 0.79 | 0.71 |
| MgCl2 (mM) | 5.2 | 8.6 | 3.2 | 3.2 | 2.2 | 3.2 | 8.6 |
| Spermine (mM) | 0.87 | 0.95 | 1.1 | 0.53 | 0.74 | 1.1 | 0.95 |
| MPD (%) | 3.5 | 3.8 | 8.4 | 4.2 | 11.9 | 8.4 | 3.8 |
| Drop volume (µl) | 11.5 | 10.5 | 9.5 | 9.5 | 13.5 | 9.5 | 10.5 |
| Reservoir MPD (%) | 40 | 40 | 40 | 40 | 30 | 40 | 40 |
| Resolution (Å) | 2.6 | 2.4 | 2.1 | 2.2 | 2.2 | 1.6 | 1.6 |
| Reflections | |||||||
| Observed data (>2σFobs) | 1901 | 2513 | 3281 | 2788 | 2628 | 8269 | 9015 |
| Completeness (%) | 97.1 | 98.8 | 97.9 | 95.9 | 96.0 | 99.3 | 97.5 |
| Rsymb (%) | 11.1 | 11.8 | 9.5 | 10.1 | 14.1 | 9.2 | 7.6 |
| R (Rfreec) (%) | 22.7 (24.6) | 20.5 (24.9) | 20.3 (25.4) | 19.8 (25.0) | 22.3 (31.3) | 15.8 (18.7) | 14.9 (16.7) |
| Refinement program | X-PLOR | XPLOR | X-PLOR | XPLOR | X-PLOR | SHELXL-97 | SHELXL-97 |
| RMS deviation from ideal | |||||||
| Bond length (Å)d | 0.012 | 0.010 | 0.007 | 0.007 | 0.011 | 0.009 | 0.007 |
| Bond angle (Å)d | 1.609 | 1.066 | 1.077 | 1.088 | 1.068 | 0.021 | 0.017 |
| NDB code | DD0006 | DD0005 | DD0009 | DD0008 | DD0007 | DD0004 | DD0003 |
aLigands dissolved in methanol, all other solutions in 30 mM sodium cacodylate, pH 7.0. Crystals were grown at 20°C. Reservoir volume 1 ml.
bRsym = ∑|[Fo2 – 〈Fo2〉]|/∑[Fo2]
cfree R factor is based on 10% randomly chosen data.
dSHELXL-97 values are for DFIX and DANG restraints.