8FW4

Crystal structure of the adenosylcobalamin riboswitch holo conformation in absence of ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.60747
Spacegroup name	C 2 2 2
Unit cell lengths	96.124, 243.844, 84.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.780 - 4.300
R-factor	0.2644
Rwork	0.263
R-free	0.29490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.715
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487+SVN)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.780	41.780	4.410
High resolution limit [Å]	4.300	19.230	4.300
Rmerge	0.095	0.048	3.589
Rmeas	0.105	0.054	3.970
Number of reflections	6528	69	492
<I/σ(I)>	5.62
Completeness [%]	92.0
Redundancy	5.2
CC(1/2)	0.999	0.998	0.323

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	RNA buffer: 10 mM HEPES pH 7.5, 100 mM KCl, 10 mM MgCl2; Crystallization Buffer: Molecular Dimensions Morpheus screen: 0.1 M Buffer System 1, pH 6.5, 30% Precipitant Mix 1, 0.1 M Carboxylic acids