9IWF

crystal structure of P. beijingensis xanthine-II riboswitch in complex 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	2023-07-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	26.585, 115.752, 126.759
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.560 - 2.060
R-factor	0.2215
Rwork	0.219
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.131
Data reduction software	HKL-3000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.480	2.170
High resolution limit [Å]	2.060	2.060
Rmerge	0.068	1.198
Rmeas	0.071	1.247
Rpim	0.020	0.344
Total number of observations	307642	46330
Number of reflections	24728	3588
<I/σ(I)>	19.5	2.4
Completeness [%]	97.2
Redundancy	12.4	12.9
CC(1/2)	0.999	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.02 M Magnesium chloride, 0.04 M Sodium cacodylate pH 5.5, 40% v/v (+/-)-2-Methyl-2,4-pentanediol, 0.002 M Hexammine cobalt(III) chloride