7ELS

Crystal structure of xanthine riboswitch with 8-azaxanthine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.102
Spacegroup name	P 21 21 2
Unit cell lengths	79.721, 93.052, 40.052
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.050 - 3.000
R-factor	0.2344
Rwork	0.232
R-free	0.27410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7elp
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.910
High resolution limit [Å]	2.810	6.050	2.810
Rmerge	0.136	0.096	1.112
Rmeas	0.143	0.101	1.177
Rpim	0.043	0.032	0.369
Total number of observations	91238
Number of reflections	7789	878	688
<I/σ(I)>	4
Completeness [%]	98.6	99.5	89
Redundancy	11.7	11.2	9
CC(1/2)		0.997	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M MES, pH 6.0, 0.2 M calcium acetate, 10% (v/v) isopropanol