8XZW

Crystal structure of THF-II riboswitch with THF and soaked with Ir

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	2021-07-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.102
Spacegroup name	P 21 21 21
Unit cell lengths	49.105, 57.500, 62.185
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.500 - 1.910
R-factor	0.2187
Rwork	0.215
R-free	0.25110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.097
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	2.590
High resolution limit [Å]	1.910	5.380	2.500
Rmerge	0.202	0.132	1.541
Rmeas	0.213	0.141	1.619
Rpim	0.066	0.048	0.485
Number of reflections	26146	734	613
<I/σ(I)>	3
Completeness [%]	99.4	100	95.8
Redundancy	11.2	10.1	9.3
CC(1/2)	0.926	0.998	0.605

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.08 M Sodium chloride, 0.04 M Sodium cacodylate trihydrate pH 7.0, 30% v/v MPD, 0.012 M Spermine tetrahydrochloride