8D28

Crystal structure of theophylline aptamer in complex with theophylline

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	2020-05-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97648
Spacegroup name	P 1
Unit cell lengths	23.074, 29.561, 80.397
Unit cell angles	95.73, 90.09, 109.58

Refinement procedure

Resolution	39.970 - 1.420
R-factor	0.1755
Rwork	0.174
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o15
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.970	1.470
High resolution limit [Å]	1.420	1.420
Number of reflections	35223	3451
<I/σ(I)>	15.19
Completeness [%]	93.8	91.54
Redundancy	2.1	2.1
CC(1/2)	0.999	0.886

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