7TDB

Crystal structure of the E. coli thiM riboswitch in complex with thiamine bisphosphonate, manganese ions

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	64.962, 64.962, 101.518
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.260 - 2.560
R-factor	0.22
Rwork	0.217
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hoj
RMSD bond length	0.003
RMSD bond angle	0.814
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]	56.260	2.670
High resolution limit [Å]	2.560	2.560
Rmerge	0.120	3.817
Number of reflections	8128	966
<I/σ(I)>	14
Completeness [%]	100.0	100
Redundancy	14.1	14.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	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 0.75 mM TPPc. Reservoir solution was 50 mM sodium cacodylate, pH 6.0, 0.35 M NH4Cl, 10 mm MnCl2, and 30% (v/v) PEG2000