4LX5

X-ray crystal structure of the M6" riboswitch aptamer bound to pyrimido[4,5-d]pyrimidine-2,4-diamine (PPDA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	200
Detector technology	PIXEL
Collection date	2012-07-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	49.050, 149.710, 24.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.600 - 2.130
R-factor	0.2017
Rwork	0.199
R-free	0.25670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3la5
RMSD bond length	0.005
RMSD bond angle	0.986
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall
Low resolution limit [Å]	46.600
High resolution limit [Å]	2.130
Number of reflections	10766
Completeness [%]	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	277	3M 1,6 hexanediol, 0.1M Tris (pH 9.0) , VAPOR DIFFUSION, SITTING DROP, temperature 277K