1S47
Crystal structure analysis of the DNA quadruplex d(TGGGGT)S2
Experimental procedure
Experimental method | MAD |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Detector technology | CCD |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 28.319, 56.341, 51.746 |
Unit cell angles | 90.00, 99.17, 90.00 |
Refinement procedure
Resolution | 19.840 - 2.500 |
R-factor | 0.224 |
Rwork | 0.224 |
R-free | 0.31300 * |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1s45 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.740 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | EPMR |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.590 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.080 | 0.160 |
Number of reflections | 10915 | |
Completeness [%] | 98.3 * | 97.3 |
Redundancy | 5.43 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 6.5 | 4 * | PEG 400, sodium cacodylate, magnesium chloride, spermine, tetrahydrochlorhide, thallium acetate, lysine-anthraquinone, d(TGGGGT), pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K, pH 6.50 |
Crystallization Reagents
ID | crystal ID | solution ID | reagent name | concentration | details |
1 | 1 | 1 | PEG 400 | ||
10 | 1 | 2 | magnesium chloride | ||
11 | 1 | 2 | thallium acetate | ||
12 | 1 | 2 | sodium cacodylate | ||
13 | 1 | 2 | H2O | ||
2 | 1 | 1 | sodium cacodylate | ||
3 | 1 | 1 | magnesium chloride | ||
4 | 1 | 1 | spermine | ||
5 | 1 | 1 | tetrahydrochlorhide | ||
6 | 1 | 1 | thallium acetate | ||
7 | 1 | 1 | lysine-anthraquinone | ||
8 | 1 | 1 | H2O | ||
9 | 1 | 2 | PEG 400 |
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 | drop | PEG400 | 2.5 (%(v/v)) | |
8 | 1 | reservoir | PEG400 | 25 (%(v/v)) |