8XZE

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	2021-10-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.102
Spacegroup name	P 21 21 21
Unit cell lengths	50.276, 58.127, 62.096
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.070 - 2.340
R-factor	0.1995
Rwork	0.197
R-free	0.24490
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	1.079
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	2.390
High resolution limit [Å]	2.340	6.370	2.350
Rmerge	0.111	0.076	1.178
Rmeas	0.116	0.080	1.228
Rpim	0.033	0.024	0.342
Number of reflections	14592	461	398
<I/σ(I)>	3.4
Completeness [%]	100.0	100	100
Redundancy	12.6	11.1	12.5
CC(1/2)	0.994	0.998	0.863

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