8Q60

Racemic crystal structure of a synthetic DNA Hairpin with diquinoline linker.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-11
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97625
Spacegroup name	P -1
Unit cell lengths	26.517, 30.040, 45.224
Unit cell angles	105.62, 105.77, 94.34

Refinement procedure

Resolution	28.560 - 2.500
R-factor	0.2832
Rwork	0.278
R-free	0.32790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.960
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.560	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.034	0.192
Rmeas	0.049	0.271
Number of reflections	3985	397
<I/σ(I)>	13.98	5.53
Completeness [%]	0.9	89
Redundancy	2	2
CC(1/2)	0.998	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	PEG 200, MES, magnesium chloride