7ZUR
Four carbons pendant pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-12-12 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97264 |
Spacegroup name | P 42 21 2 |
Unit cell lengths | 42.100, 42.100, 34.150 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.770 - 1.600 |
R-factor | 0.2845 |
Rwork | 0.282 |
R-free | 0.30990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5cdb |
RMSD bond length | 0.008 |
RMSD bond angle | 1.241 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.770 | 10.697 | 1.580 |
High resolution limit [Å] | 1.490 | 4.430 | 1.490 |
Rmerge | 0.060 | ||
Rmeas | 0.065 | ||
Total number of observations | 56180 | ||
Number of reflections | 5252 | 246 | 771 |
<I/σ(I)> | 9.2 | ||
Completeness [%] | 98.2 | 99.6 | 93.9 |
Redundancy | 10.697 | 9.4 | 6.2 |
CC(1/2) | 0.999 | 0.998 | 0.453 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 296 | Kcacodylate, Li2SO4, PEG400 |