7ELR

Crystal structure of xanthine riboswitch with xanthine

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	2020-10-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.102
Spacegroup name	P 21 21 2
Unit cell lengths	80.439, 96.247, 41.475
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.120 - 2.660
R-factor	0.2443
Rwork	0.243
R-free	0.26480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7elp
Data reduction software	HKL-3000
Data scaling software	HKL-3000
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	2.760
High resolution limit [Å]	2.660	5.730	2.660
Rmerge	0.100	0.080	1.047
Rmeas	0.105	0.084	1.000
Rpim	0.031	0.026	0.321
Total number of observations	114293
Number of reflections	9559	1075	816
<I/σ(I)>	4.2
Completeness [%]	98.0	99.7	84.9
Redundancy	12	11.4	9.6
CC(1/2)		0.994	0.912

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