8D2A

Crystal structure of theophylline aptamer in complex with TAL3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2021-01-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97648
Spacegroup name	P 1
Unit cell lengths	23.075, 29.662, 80.291
Unit cell angles	95.39, 89.99, 109.01

Refinement procedure

Resolution	27.910 - 2.170
R-factor	0.1902
Rwork	0.187
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o15
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.910	2.248
High resolution limit [Å]	2.170	2.170
Number of reflections	9761	911
<I/σ(I)>	8.78
Completeness [%]	91.5
Redundancy	2
CC(1/2)	0.997	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	sodium cacodylate, PEG 8000, 2-methyl-2,4-pentanediol