4ROG

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

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	40.562, 40.562, 51.411
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.744 - 2.080
R-factor	0.21704
Rwork	0.217
R-free	0.21926
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p1y
RMSD bond length	0.006
RMSD bond angle	1.131
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.000	2.200
High resolution limit [Å]	2.080	2.080
Rmerge	0.025	0.395
Number of reflections	2578
<I/σ(I)>	23	1.4
Redundancy	2.8	1.6

Crystallization Conditions

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