6C27

SAM-III riboswitch ON-state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	74.011, 96.791, 168.882
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.005 - 3.601
R-factor	0.2117
Rwork	0.210
R-free	0.24320
Structure solution method	SAD
RMSD bond length	0.001
RMSD bond angle	0.379
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.660
High resolution limit [Å]	3.600	9.750	3.600
Rmerge	0.058	0.025	0.449
Number of reflections	6980	388	254
<I/σ(I)>	10.7
Completeness [%]	94.5	92.2	73.8
Redundancy	6.2	5.7	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	20 mM MgCl2, 50 mM sodium cacodylate pH 7.0, 1 mM hexamine cobalt chloride, 2 mM spermine, and 12-16 % (v/v) 2-propanol