7EAQ

DNA quadruplex composed of i-motif and Z-DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-23
Detector	DECTRIS PILATUS 200K
Wavelength(s)	0.98
Spacegroup name	P 43 21 2
Unit cell lengths	30.129, 30.129, 174.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.690 - 2.390
R-factor	0.247
Rwork	0.241
R-free	0.29630
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.690	29.690	2.450
High resolution limit [Å]	2.390	10.700	2.390
Rmerge	0.081	0.038	0.299
Rmeas	0.086	0.040	0.315
Total number of observations	38340
Number of reflections	3619	53	235
<I/σ(I)>	16.23	22.82	5
Completeness [%]	99.5	94.6	94.4
Redundancy	10.594	7.679	9.468
CC(1/2)	0.999	1.000	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	MPD, ammonium chloride, sodium cacodylate, spermine tetrahydrochloride