4ROY

Sequence and structure of a self-assembled 3-D DNA crystal: D(GGACGATCGGGAG)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979200
Spacegroup name	P 64
Unit cell lengths	40.442, 40.442, 52.514
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.020 - 2.090
R-factor	0.22437
Rwork	0.222
R-free	0.25032
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p1y
RMSD bond length	0.005
RMSD bond angle	1.014
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.020	2.200
High resolution limit [Å]	2.090	2.090
Rmerge	0.029	0.595
Number of reflections	2944
<I/σ(I)>	33.6	1.8
Redundancy	6.1	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		298	120mM Magnesium Formate,,50mM Lithium Chloride, 10% MPD, pH none, EVAPORATION, temperature 298K