6JKN

Crystal Structure of G-quadruplex Formed by Bromo-substituted Human Telomeric DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91904
Spacegroup name	P 65 2 2
Unit cell lengths	46.252, 46.252, 120.054
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.996 - 1.401
R-factor	0.1602
Rwork	0.159
R-free	0.18420
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.854
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.12_2829)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.075	0.053	1.059
Rmeas	0.076	0.053	1.089
Rpim	0.013	0.010	0.232
Number of reflections	15673	935	677
<I/σ(I)>	6.3
Completeness [%]	99.3	99.5	91.7
Redundancy	32.8	29.8	17.2
CC(1/2)		0.997	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6	289	0.1M sodium cacodylate pH 6.0, 80mM KCl, 12mM NaCl, 12mM spermine tetrahydrochloride, 50% MPD