5TFZ

Crystal structure of the dimethylsulfoniopropionate (DMSP) lyase DddK complexed with nickel and diacrylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2016-09-17
Detector	RDI CMOS_8M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	43.352, 54.667, 118.335
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.170 - 2.200
R-factor	0.175
Rwork	0.172
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.081
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.170	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.150	0.617
Number of reflections	14946
<I/σ(I)>	9.4
Completeness [%]	100.0	99.9
Redundancy	6.6	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Potassium thiocyanate, 30% PEG MME 2000