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