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