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