8K0U

Crystal structure of theophylline DNA aptamer bound to hypoxanthine

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	49.102, 49.102, 51.657
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.520 - 1.520
R-factor	0.2237
Rwork	0.222
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.921
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.660	1.560
High resolution limit [Å]	1.520	1.520
Number of reflections	11465	801
<I/σ(I)>	17.8
Completeness [%]	100.0
Redundancy	18.5
CC(1/2)	1.000	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	291	0.2 M Calcium chloride dihydrate 26% v/v Polyethylene glycol 400