7E9E

Crystal structure of a class I PreQ1 riboswitch aptamer (ab13-14) complexed with a cognate ligand-derived photoaffinity probe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	52.691, 52.691, 176.999
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.600 - 1.570
R-factor	0.1913
Rwork	0.190
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6e1w
RMSD bond length	0.004
RMSD bond angle	0.901
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.600	1.660
High resolution limit [Å]	1.570	1.570
Rmerge	0.124	1.855
Number of reflections	21398	6216
<I/σ(I)>	17.17
Completeness [%]	99.9	99.4
Redundancy	20.5	19.8
CC(1/2)	0.999	0.726

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.01M Mg acetate, 0.05M MES (pH5.6), 2.6M ammonium sulfate