4NYC

Crystal structure of the E. coli thiM riboswitch in complex with thieno[2,3-b]pyrazin-7-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97741
Spacegroup name	P 32 1 2
Unit cell lengths	65.122, 65.122, 101.975
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 3.150
Rwork	0.202
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hoj
RMSD bond length	0.006
RMSD bond angle	1.194
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.200
High resolution limit [Å]	3.150	8.490	3.150
Rmerge	0.111	0.035
Number of reflections	4467
<I/σ(I)>	8
Completeness [%]	100.0	99.2	100
Redundancy	10.7	9.8	10.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294	30% PEG2000, 0.5 M ammonium chloride, 50 mM Bis-Tris-HCl, pH 6.5, 10 mM manganese chloride, VAPOR DIFFUSION, HANGING DROP, temperature 294K