7TZT

Crystal structure of the E. coli thiM riboswitch in complex with N1,N1-dimethyl-N2-(quinoxalin-6-ylmethyl)ethane-1,2-diamine (linked compound 37)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-21
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9791
Spacegroup name	P 32 1 2
Unit cell lengths	61.018, 61.018, 102.855
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.000 - 2.960
R-factor	0.2445
Rwork	0.243
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hoj
RMSD bond length	0.002
RMSD bond angle	0.605
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (1.14_3260)
Refinement software	PHENIX (1.14-3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.980
High resolution limit [Å]	2.930	2.930
Rmerge	0.130	3.612
Rpim	0.044	1.140
Number of reflections	4715	238
<I/σ(I)>	304.8	5.5
Completeness [%]	99.9	100
Redundancy	10	10.6
CC(1/2)	0.995	0.637

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	The RNA (0.15 mM) was incubated in a buffer containing 5 mM Tris-HCl, pH 8.0, 3 mM MgCl2, 10 mM NaCl, 0.1 M KCl, and 0.5 mM spermine with 1.0 mM compound 38. Reservoir solution was 50 mM Bis-Tris, pH 6.5, 0.5 M ammonium chloride, 15 mm MnCl2, and 28% (v/v) PEG2000