1NR8
The crystal structure of a D-Lysine-based chiral PNA-DNA duplex
Experimental procedure
| Experimental method | SAD |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-02-11 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.200 |
| Spacegroup name | P 31 |
| Unit cell lengths | 34.940, 34.940, 35.800 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 1.660 |
| R-factor | 0.214 |
| Rwork | 0.197 |
| R-free | 0.22800 |
| Structure solution method | SAD |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.110 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | SOLVE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.720 |
| High resolution limit [Å] | 1.660 | 1.660 |
| Rmerge | 0.060 * | 0.185 * |
| Total number of observations | 46117 * | |
| Number of reflections | 5617 * | |
| <I/σ(I)> | 15.4 | 5.1 |
| Completeness [%] | 97.8 | 95.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.3 | 298 | Menchise, V., (2002) Acta Crystallogr.,Sect.D, 58, 553. * |
| 2 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | ISOPROPANOL, MAGNESIUM CHLORIDE, MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | AMMONIUM ACETATE | ||
| 10 | 2 | 2 | ISOPROPANOL | ||
| 2 | 1 | 1 | PEG 8000 | ||
| 3 | 1 | 1 | Na CACODYLATE | ||
| 4 | 1 | 2 | AMMONIUM ACETATE | ||
| 5 | 1 | 2 | PEG 8000 | ||
| 6 | 2 | 1 | MgCl2 | ||
| 7 | 2 | 1 | MES | ||
| 8 | 2 | 1 | ISOPROPANOL | ||
| 9 | 2 | 2 | MgCl2 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | ammonium acetate | 100 (mM) | |
| 2 | 1 | reservoir | PEG8000 | 28 (%) | |
| 3 | 1 | reservoir | sodium cacodylate | 50 (mM) | pH6.3 |
