6VWV

Transitional unit cell 2 of adenine riboswitch aptamer crystal phase transition upon ligand binding

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE CXI
Synchrotron site	SLAC LCLS
Beamline	CXI
Temperature [K]	295
Detector technology	PIXEL
Collection date	2016-08-18
Detector	CS-PAD CXI-1
Wavelength(s)	1.34
Spacegroup name	P 1
Unit cell lengths	35.090, 25.490, 123.960
Unit cell angles	90.01, 84.05, 68.89

Refinement procedure

Resolution	27.000 - 3.000
R-factor	0.2475
Rwork	0.246
R-free	0.27930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tzx
Data reduction software	CrystFEL
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.18rc5_3822)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.530	3.110
High resolution limit [Å]	3.000	3.000
Number of reflections	7980	812
<I/σ(I)>	3.46	0.57
Completeness [%]	100.0	100
Redundancy	118.1	74.6
CC(1/2)	0.971	0.446

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.5	295	40 mM sodium cacodylate, pH 6.5, 80 mM potassium chloride, 100 mM magnesium chloride, 12 mM spermine tetrahydrochloride, 65% v/v (+/-)-2-methyl-2,4-pentanediol