4NYB

Crystal structure of the E. coli thiM riboswitch in complex with (4-(1,2,3-thiadiazol-4-yl)phenyl)methanamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 32 1 2
Unit cell lengths	65.243, 65.243, 103.269
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 3.100
Rwork	0.188
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hoj
RMSD bond length	0.005
RMSD bond angle	1.166
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	3.150
High resolution limit [Å]	3.100	8.360	3.100
Rmerge	0.113	0.052	0.577
Number of reflections	4709
<I/σ(I)>	10.1
Completeness [%]	99.1	94.3	99.6
Redundancy	4.5	3.9	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	294	30% PEG2000, 0.35 M ammonium chloride, 50 mM succinate/KOH, pH 7.0, 10 mM manganese chloride, VAPOR DIFFUSION, HANGING DROP, temperature 294K