6VUI

Metabolite-bound PreQ1 riboswitch with Mn2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.699
Spacegroup name	P 63 2 2
Unit cell lengths	112.309, 112.309, 59.385
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.625 - 2.681
R-factor	0.1776
Rwork	0.175
R-free	0.20160
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3q50
RMSD bond length	0.003
RMSD bond angle	0.753
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (dev_3395)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.625	2.810
High resolution limit [Å]	2.680	2.680
Rmerge	0.103	1.276
Rpim	0.041	0.514
Number of reflections	11709	843
<I/σ(I)>	9.5	1.5
Completeness [%]	99.8	99.5
Redundancy	7.5	6.9
CC(1/2)	0.985	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	50 mM Na-cacodylate pH 7.0, 150 mM KCl, 22% PEG-MME 2000, 5 mM MnCl2, 2 mM Spermidine-HCl