4R47
Racemic crystal structure of a bimolecular DNA G-quadruplex (P21/n)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-11-13 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21/n 1 |
| Unit cell lengths | 28.500, 47.300, 46.800 |
| Unit cell angles | 90.00, 97.02, 90.00 |
Refinement procedure
| Resolution | 24.280 - 1.850 |
| R-factor | 0.28373 |
| Rwork | 0.283 |
| R-free | 0.30361 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jrn |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.525 |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.280 | 1.910 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.074 | 0.159 |
| Number of reflections | 9676 | |
| <I/σ(I)> | 10.25 | 3.47 |
| Completeness [%] | 93.6 | 96.52 |
| Redundancy | 1.9 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 285 | 1 mM DNA, 50 mM potassium cacodylate, 40 mM potassium chloride, 75 mM magnesium chloride hexahydrate, 2.5 mM spermine, 5% v/v MPD, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 285K |
