5D5L

PreQ1-II riboswitch with an engineered G-U wobble pair bound to Cs+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-08
Detector	PSI PILATUS 6M
Wavelength(s)	1.17
Spacegroup name	P 1 21 1
Unit cell lengths	86.358, 57.833, 99.493
Unit cell angles	90.00, 107.64, 90.00

Refinement procedure

Resolution	49.373 - 2.500
R-factor	0.202
Rwork	0.199
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jf2
RMSD bond length	0.008
RMSD bond angle	0.589
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.071	0.054	0.502
Total number of observations	86950
Number of reflections	30551
<I/σ(I)>	12.1
Completeness [%]	92.9	93	72.7
Redundancy	2.8	2.9	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	14.4% (w/v) poly(ethylene) glycol 6000, 0.130 M MgOAc2, 0.001 M spermine-HCl, 0.020 M KCl, 0.130 M CsCl and 0.050 M Na-cacodylate pH 6.0