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 |
