8DK7

Crystal structure of theophylline aptamer soaked 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	2019-04-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97648
Spacegroup name	P 1
Unit cell lengths	38.392, 90.115, 93.751
Unit cell angles	83.53, 89.40, 84.57

Refinement procedure

Resolution	89.140 - 2.460
R-factor	0.2475
Rwork	0.246
R-free	0.26950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b14
RMSD bond length	0.024
RMSD bond angle	1.099
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.150	2.550
High resolution limit [Å]	2.460	2.460
Rmerge	0.050	0.434
Number of reflections	41522	4391
<I/σ(I)>	15.53
Completeness [%]	92.1	96.35
Redundancy	3.7	3.2
CC(1/2)	0.999	0.883

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8	293	PEG 3350, citrate, bis-Tris propane