4LA3

Crystal structure of dimethylsulphoniopropionate (DMSP) lyase DddQ Y131A in complex with DMSP

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	2013-05-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	48.573, 84.023, 86.271
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.325 - 2.701
R-factor	0.2033
Rwork	0.200
R-free	0.27650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4la2
RMSD bond length	0.008
RMSD bond angle	1.119
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	2.800
High resolution limit [Å]	2.700	5.810	2.700
Number of reflections	10119
Completeness [%]	99.9	99.6	100

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