6E1V

Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound 3: 2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97741
Spacegroup name	P 63 2 2
Unit cell lengths	115.421, 115.421, 58.523
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.090 - 2.560
R-factor	0.2398
Rwork	0.239
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q50
RMSD bond length	0.005
RMSD bond angle	0.965
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.090	41.090	2.670
High resolution limit [Å]	2.560	8.870	2.560
Rmerge	0.091	0.040	1.853
Rmeas	0.092	0.041	1.877
Rpim	0.015	0.008	0.298
Number of reflections	7832	238	928
<I/σ(I)>	29.1
Completeness [%]	100.0	99.2	100
Redundancy	37.7	29.8	38.2
CC(1/2)	1.000	1.000	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	294	0.1 M potassium sodium tartrate, 0.1 M sodium citrate (pH 5.6), 2.8 M ammonium sulfate