1S45
Crystal structure analysis of the DNA quadruplex d(TGGGGT) S1
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Detector technology | CCD |
| Wavelength(s) | 0.9800, 0.9772, 0.9076 |
| Spacegroup name | P 1 |
| Unit cell lengths | 28.259, 35.410, 32.057 |
| Unit cell angles | 83.73, 61.78, 76.68 |
Refinement procedure
| Resolution | 18.500 - 2.200 |
| R-factor | 0.173 |
| Rwork | 0.173 |
| R-free | 0.24200 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NDB ENTRY UDF036 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.660 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.060 | 0.110 |
| Number of reflections | 5055 | |
| Completeness [%] | 93.5 * | 83.3 |
| Redundancy | 3.16 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 4 * | MPD, sodium cacodylate, magnesium chloride, spermine tetrahydrochlorhide, thallium acetate, lysine-anthraquinone, d(TGGGGT), pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | MPD | ||
| 10 | 1 | 2 | thallium acetate | ||
| 11 | 1 | 2 | H2O | ||
| 2 | 1 | 1 | sodium cacodylate | ||
| 3 | 1 | 1 | magnesium chloride | ||
| 4 | 1 | 1 | spermine tetrahydrochlorhide | ||
| 5 | 1 | 1 | thallium acetate | ||
| 6 | 1 | 1 | lysine-anthraquinone | ||
| 7 | 1 | 1 | H2O | ||
| 8 | 1 | 2 | sodium cacodylate | ||
| 9 | 1 | 2 | magnesium chloride |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | sodium cacodylate | 20 (mM) | pH6.5 |
| 2 | 1 | drop | 30 (mM) | ||
| 3 | 1 | drop | spermine 4HCl | 1 (mM) | |
| 4 | 1 | drop | Thallium acetate | 0.25 (mM) | |
| 5 | 1 | drop | lysine-anthraquinone | 20000 (nM) | |
| 6 | 1 | drop | d(TGGGGT) | 0.5 (mM) | |
| 7 | 1 | reservoir | 60 (mM) | ||
| 8 | 1 | reservoir | MPD | 10 (%) |
