5SWE

Ligand-bound structure of adenine riboswitch aptamer domain converted in crystal from its ligand-free state using ligand mixing serial femtosecond crystallography

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	2016-06-14
Detector	CS-PAD CXI-1
Wavelength(s)	1.3
Spacegroup name	P 21 21 2
Unit cell lengths	49.900, 154.900, 25.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.320 - 3.000
R-factor	0.3503
Rwork	0.349
R-free	0.37900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tzx
RMSD bond length	0.003
RMSD bond angle	0.856
Data reduction software	CrystFEL (0.6.2)
Data scaling software	CrystFEL (0.6.2)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.320	3.310
High resolution limit [Å]	3.000	3.000
Number of reflections	4115
<I/σ(I)>	1.37
Completeness [%]	95.0	87
Redundancy	20.3	13

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