8AAD
Two 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 | 41.680, 41.680, 34.310 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.470 - 2.040 |
R-factor | 0.2636 |
Rwork | 0.259 |
R-free | 0.30560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5cdb |
RMSD bond length | 0.007 |
RMSD bond angle | 1.762 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.470 | 29.470 | 2.170 |
High resolution limit [Å] | 2.040 | 6.020 | 2.040 |
Number of reflections | 2137 | 102 | 336 |
<I/σ(I)> | 25.99 | 36.07 | 12.9 |
Completeness [%] | 99.8 | 98.1 | 99.4 |
Redundancy | 22.8 | 17.33 | 23.6 |
CC(1/2) | 1.000 | 0.999 | 0.994 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 296 | NaCacodylate, NaI, MPD |