9URT

Crystal structure of Ade1304 DNA aptamer (1304b9) bound to adenosine with barium ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.541900
Spacegroup name	P 62 2 2
Unit cell lengths	58.795, 58.795, 122.411
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.800 - 1.600
R-factor	0.2342
Rwork	0.232
R-free	0.28910
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.246
Data reduction software	autoPX
Data scaling software	autoPROC
Phasing software	AutoSol
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.920	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.060	1.845
Rpim	0.010	0.552
Number of reflections	27593	1277
<I/σ(I)>	27.6
Completeness [%]	89.5
Redundancy	31.7
CC(1/2)	0.999	0.469

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.2 M Calcium chloride dihydrate, 0.05 M HEPES sodium pH 7.5, 30% v/v Polyethylene glycol 400, 0.002 M Spermine, 0.01 M barium chloride