8K0V

Crystal structure of theophylline DNA aptamer bound to 3-methylxanthine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-25
Detector	DECTRIS EIGER2 X 4M
Wavelength(s)	0.979183
Spacegroup name	P 32 2 1
Unit cell lengths	49.292, 49.292, 50.960
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.690 - 1.670
R-factor	0.2415
Rwork	0.241
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.512
Data reduction software	XDS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.960	1.710
High resolution limit [Å]	1.670	1.670
Number of reflections	8671	640
<I/σ(I)>	12.5
Completeness [%]	100.0
Redundancy	17.2
CC(1/2)	0.999	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	0.2 M Calcium chloride dihydrate 24% v/v Polyethylene glycol 400