1O0K
Structure of the First Parallel DNA Quadruplex-drug Complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL |
| Synchrotron site | SSRL |
| Temperature [K] | 130 |
| Detector technology | CCD |
| Collection date | 2001-11-19 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.08 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 53.004, 47.073, 31.865 |
| Unit cell angles | 90.00, 119.80, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.170 |
| R-free | 0.19700 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | The first G4 quadruplex from UDF062 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 99.000 | 1.210 |
| High resolution limit [Å] | 1.170 | 1.170 |
| Rmerge | 0.055 | 0.198 |
| Total number of observations | 202689 * | |
| Number of reflections | 20944 | |
| <I/σ(I)> | 32.67 | 6.8 |
| Completeness [%] | 95.3 | 87.7 |
| Redundancy | 6.3 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 7 | 278 | NaCl, Cacodylate buffer, Calcium Chloride, Spermine, MPD, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 278K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | NaCl | ||
| 2 | 1 | 1 | Cacodylate buffer | ||
| 3 | 1 | 1 | Calcium Chloride | ||
| 4 | 1 | 1 | Spermine | ||
| 5 | 1 | 1 | MPD | ||
| 6 | 1 | 2 | NaCl | ||
| 7 | 1 | 2 | Calcium Chloride | ||
| 8 | 1 | 2 | MPD |
