3CCO
Structural adaptation and conservation in quadruplex-drug recognition
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-10-07 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9785 |
| Spacegroup name | P 64 2 2 |
| Unit cell lengths | 61.350, 61.350, 43.630 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 10.000 - 2.200 |
| R-factor | 0.25664 |
| Rwork | 0.254 |
| R-free | 0.30275 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1kf1 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 3.306 |
| 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] | 22.690 | 2.040 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.056 | 0.134 |
| Number of reflections | 3697 | |
| <I/σ(I)> | 23.3 | 10.8 |
| Completeness [%] | 98.9 | 100 |
| Redundancy | 10 | 10.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 283 | 300mM sodium chloride, 50mM sodium cacodylate pH 6.5, 30% v/v MPD, VAPOR DIFFUSION, HANGING DROP, temperature 283K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | sodium chloride | ||
| 2 | 1 | 1 | sodium cacodylate | ||
| 3 | 1 | 1 | MPD | ||
| 4 | 1 | 1 | HOH | ||
| 5 | 1 | 2 | sodium chloride | ||
| 6 | 1 | 2 | sodium cacodylate | ||
| 7 | 1 | 2 | MPD | ||
| 8 | 1 | 2 | HOH |
