6VUH

APO PreQ1 riboswitch aptamer grown in 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	2019-01-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.954
Spacegroup name	P 63 2 2
Unit cell lengths	115.422, 115.422, 57.682
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.781 - 1.999
R-factor	0.1934
Rwork	0.190
R-free	0.22520
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3q51
RMSD bond length	0.007
RMSD bond angle	1.307
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.781	2.050
High resolution limit [Å]	1.999	1.999
Rmerge	0.057	1.534
Rpim	0.022	0.587
Number of reflections	28736	1045
<I/σ(I)>	13.2
Completeness [%]	99.0	99.2
Redundancy	8	7.6
CC(1/2)	0.994	0.626

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	50 mM Na-cacodylate pH 7.0, 150 mM KCl, 19% PEG-MME 2000, 5 mM MnCl2, 2 mM Spermidine-HCl