6TZS

A DNA i-motif/duplex hybrid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9187
Spacegroup name	I 41 2 2
Unit cell lengths	51.520, 51.520, 111.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.780 - 2.600
R-factor	0.2727
Rwork	0.267
R-free	0.31650
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.615
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.800	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.170	1.820
Rmeas	0.182	1.895
Rpim	0.058	0.526
Total number of observations	30879	3740
Number of reflections	2540	294
<I/σ(I)>	11.5	1.2
Completeness [%]	100.0	100
Redundancy	12.2	12.7
CC(1/2)	0.743	0.233

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	15% MPD, 120 mM calcium chloride, 20 mM lithium chloride, 8 mM spermidine, 30 mM sodium cacodylate; Equilibrated against 20% MPD