6S15
Pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-04-24 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 41.250, 41.250, 68.600 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.350 - 1.700 |
| R-factor | 0.2684 |
| Rwork | 0.266 |
| R-free | 0.29350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5cdb |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.836 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.350 | 1.740 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.078 | 0.320 |
| Rmeas | 0.081 | 0.330 |
| Number of reflections | 6173 | 418 |
| <I/σ(I)> | 21.74 | 3.54 |
| Completeness [%] | 99.1 | 96.35 |
| Redundancy | 22.9 | 20 |
| CC(1/2) | 0.990 | 0.990 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 296 | Potassium Cacodylate, Lithium Sulfate, Magnesium Sulfate, Iso-propanol |
