7ELP

Crystal structure of xanthine riboswitch with xanthine, iridium hexammine soak

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	2020-07-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.102
Spacegroup name	P 21 21 2
Unit cell lengths	79.465, 100.192, 40.267
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.730 - 2.790
R-factor	0.2181
Rwork	0.215
R-free	0.27400
Structure solution method	SAD
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.900
High resolution limit [Å]	2.790	6.030	2.800
Rmerge	0.135	0.151	1.227
Rmeas	0.141	0.159	1.283
Rpim	0.042	0.049	0.369
Number of reflections	15338	935	822
<I/σ(I)>	4.7
Completeness [%]	99.8	99.4	99.2
Redundancy	12.5	11.8	11.6
CC(1/2)		0.981	0.709

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