7PNL
Complex between monomolecular human telomeric G-quadruplex and a sulfonamide derivative of the natural alkaloid Berberine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 36.842, 72.717, 27.028 |
| Unit cell angles | 90.00, 90.10, 90.00 |
Refinement procedure
| Resolution | 36.360 - 1.830 |
| R-factor | 0.2092 |
| Rwork | 0.204 |
| R-free | 0.32130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6h5r |
| RMSD bond length | 0.008 |
| RMSD bond angle | 2.138 |
| 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] | 36.360 | 1.940 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.038 | 0.649 |
| Rmeas | 0.046 | 0.779 |
| Number of reflections | 6268 | 1996 |
| <I/σ(I)> | 13.73 | 1.5 |
| Completeness [%] | 98.8 | 99.2 |
| Redundancy | 3.27 | 3.2 |
| CC(1/2) | 0.998 | 0.891 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 296 | KCl, potassium Cacodylate, MPD |
