7TZR

Crystal structure of the E. coli thiM riboswitch bound to N-methyl-1-(quinoxalin-6-yl)methanamine (compound 16)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9252
Spacegroup name	C 1 2 1
Unit cell lengths	150.156, 29.608, 95.507
Unit cell angles	90.00, 94.32, 90.00

Refinement procedure

Resolution	29.050 - 2.700
R-factor	0.2095
Rwork	0.204
R-free	0.26090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gdi
RMSD bond length	0.003
RMSD bond angle	0.848
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14-3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.152	0.581
Rpim	0.101	0.407
Number of reflections	11400	1061
<I/σ(I)>	9.9	1.3
Completeness [%]	95.2	92.3
Redundancy	2.9	2.5
CC(1/2)	0.981	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	291	TPP riboswitch RNA (0.2 mM) and 16 (2 mM) were heated in a buffer containing 50 mM potassium acetate (pH 6.8) and 3 (compound 16) mM MgCl2. Reservoir solution containing 0.1 M sodium acetate (pH 4.8), 0.35 M ammonium acetate, and 28% (v/v) PEG4000