3CE5
A bimolecular parallel-stranded human telomeric quadruplex in complex with a 3,6,9-trisubstituted acridine molecule BRACO19
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 105 |
Detector technology | IMAGE PLATE |
Collection date | 2008-01-15 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | I 4 |
Unit cell lengths | 70.338, 70.338, 34.293 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.170 - 2.500 |
R-factor | 0.18446 |
Rwork | 0.183 |
R-free | 0.21341 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1k8p |
RMSD bond length | 0.024 |
RMSD bond angle | 2.813 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.170 | 2.590 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.065 | 0.310 |
Number of reflections | 2994 | |
<I/σ(I)> | 9.8 | 2.4 |
Completeness [%] | 99.7 | 100 |
Redundancy | 2.9 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 285.15 | 1.6 mM DNA, 1.6 mM BRACO19, 200 mM ammonium sulphate, 20 mM sodium chloride, 20 mM potassium chloride, 20 mM lithium sulphate and 36 mM potassium cacodylate buffer at pH 6.5 equilibrated against 1.6 M ammonium sulphate , VAPOR DIFFUSION, HANGING DROP, temperature 285.15K |
Crystallization Reagents
ID | crystal ID | solution ID | reagent name | concentration | details |
1 | 1 | 1 | 200 mM ammonium sulphate | ||
2 | 1 | 1 | sodium chloride | ||
3 | 1 | 1 | potassium chloride | ||
4 | 1 | 1 | lithium sulphate | ||
5 | 1 | 1 | potassium cacodylate | ||
6 | 1 | 1 | BRACO19, the ligand under code BRA | ||
7 | 1 | 2 | 1.6 M ammonium sulphate |