7TZS

Crystal structure of the E. coli thiM riboswitch in complex with quinoxalin-6-ylmethanamine (compound 17)

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	2019-02-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	148.734, 30.400, 95.570
Unit cell angles	90.00, 93.51, 90.00

Refinement procedure

Resolution	29.780 - 2.210
R-factor	0.2062
Rwork	0.204
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gdi
RMSD bond length	0.005
RMSD bond angle	1.115
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]	29.780	2.270
High resolution limit [Å]	2.210	2.210
Rmerge	0.080	0.729
Rpim	0.069	0.623
Number of reflections	21835	1447
<I/σ(I)>	10.4	1.6
Completeness [%]	99.2	91.4
Redundancy	4	3.7
CC(1/2)	0.997	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	TPP riboswitch RNA (0.2 mM) 17 (2 mM) were heated in a buffer containing 50 mM potassium acetate (pH 6.8) and 5 (compound 17) mM MgCl2. Reservoir solution containing 0.1 M sodium acetate (pH 4.8), 0.35 M ammonium acetate, and 28% (v/v) PEG4000