7WI9

The THF-II riboswitch bound to THF and soaking with SeUrea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	66.647, 66.647, 92.480
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.960 - 2.980
R-factor	0.2124
Rwork	0.211
R-free	0.23000
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.511
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AutoSol
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.160
High resolution limit [Å]	2.980	8.820	2.980
Rmerge	0.105	0.046	1.044
Rmeas	0.111	0.049	1.099
Number of reflections	9359	358	1534
<I/σ(I)>	13.64
Completeness [%]	99.9
Redundancy	18.9
CC(1/2)	0.999	0.999	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	100mM sodium citrate, pH6.5, 1.5-2.5M Ammonium Sulfate