9JA7

Crystal structure of theophylline aptamer obtained in the presence of caffeine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.605
Spacegroup name	P 61 2 2
Unit cell lengths	46.925, 46.925, 180.258
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.660 - 2.590
R-factor	0.2114
Rwork	0.206
R-free	0.26030
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	1.013
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AutoSol
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.660	33.660	2.660
High resolution limit [Å]	2.590	11.600	2.590
Rmerge	0.053	0.037	0.337
Rmeas	0.059	0.042	0.377
Number of reflections	6866	70	485
<I/σ(I)>	16.42
Completeness [%]	99.7
Redundancy	5
CC(1/2)	0.998	0.997	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	MOPS (pH7), Hexammine cobalt chloride, Potassium chloride, MPD