4LA2

Crystal structure of dimethylsulphoniopropionate (DMSP) lyase DddQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	48.383, 85.303, 87.457
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.336 - 1.600
R-factor	0.1978
Rwork	0.197
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.095
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MLPHARE
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Number of reflections	48408
Completeness [%]	99.7	99.5	99.2
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.2M sodium chloride, 0.1M MES, 20% (w/v) PEG 2000 MME , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K