8D2B

Crystal structure of theophylline aptamer in complex with TAL2

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	2020-09-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 1
Unit cell lengths	23.074, 29.567, 80.309
Unit cell angles	95.66, 91.51, 109.96

Refinement procedure

Resolution	20.340 - 1.440
R-factor	0.2022
Rwork	0.201
R-free	0.22600
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]	20.340	1.492
High resolution limit [Å]	1.440	1.441
Rmerge	0.070
Rpim	0.042
Number of reflections	33441	2581
<I/σ(I)>	11.26
Completeness [%]	93.3
Redundancy	3.8
CC(1/2)	0.996	0.835

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