4R45
Racemic crystal structure of a bimolecular DNA G-quadruplex (P-1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-12-23 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.5418 |
Spacegroup name | P -1 |
Unit cell lengths | 27.646, 28.300, 45.719 |
Unit cell angles | 104.50, 94.19, 113.42 |
Refinement procedure
Resolution | 25.020 - 1.900 |
R-factor | 0.28797 |
Rwork | 0.286 |
R-free | 0.34003 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2hbn |
RMSD bond length | 0.007 |
RMSD bond angle | 1.049 |
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] | 25.020 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.063 | 0.123 |
Number of reflections | 9011 | |
<I/σ(I)> | 7.81 | 2.66 |
Completeness [%] | 94.9 | 95.66 |
Redundancy | 1.7 | 1.5 |
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, 50 mM magnesium chloride hexahydrate, 2.5 mM spermine, 5% v/v MPD, pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 285K |