5TG0

Crystal structure of the dimethylsulfoniopropionate (DMSP) lyase DddK complexed with iron and zinc

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	55.065, 85.416, 54.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.532 - 1.440
R-factor	0.1116
Rwork	0.110
R-free	0.13990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.105
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.280	46.280	1.520
High resolution limit [Å]	1.440	4.550	1.440
Rmerge	0.034	0.025	0.169
Rmeas	0.037
Rpim	0.015
Total number of observations	140675
Number of reflections	23496
<I/σ(I)>	29.8
Completeness [%]	99.6	99.4	97.6
Redundancy	6	5.8	4.3
CC(1/2)	0.999	0.999	0.971

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES, 0.2 M NaCl, 20% PEG 3000