9JA9

Crystal structure of theophylline aptamer

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	46.853, 46.853, 180.542
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.640 - 2.680
R-factor	0.19
Rwork	0.189
R-free	0.19740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.967
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.640	33.640	2.750
High resolution limit [Å]	2.680	11.990	2.680
Rmerge	0.063	0.035	0.399
Rmeas	0.069	0.040	0.452
Number of reflections	6222	64	473
<I/σ(I)>	14.41
Completeness [%]	99.7
Redundancy	5.05
CC(1/2)	0.998	0.998	0.997

Crystallization Conditions

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