8D29

Crystal structure of theophylline aptamer - apo form

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	2018-12-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 1
Unit cell lengths	76.151, 92.849, 93.639
Unit cell angles	97.34, 90.32, 106.92

Refinement procedure

Resolution	68.660 - 1.810
R-factor	0.1772
Rwork	0.175
R-free	0.21140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b14
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]	68.660	1.875
High resolution limit [Å]	1.810	1.810
Rmerge	0.133	0.831
Rpim	0.077	0.557
Number of reflections	213222	20808
<I/σ(I)>	7.92	2.82
Completeness [%]	93.7	93.93
Redundancy	3.8	2.9
CC(1/2)	0.994	0.705

Crystallization Conditions

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