5CU1

Crystal structure of DMSP lyase DddQ from Ruegeria pomeroyi DSS-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	62.582, 69.878, 49.731
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.619 - 2.300
R-factor	0.2189
Rwork	0.216
R-free	0.26740
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
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.620	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	10150
<I/σ(I)>	9.69	1.95
Completeness [%]	99.9	93.7
Redundancy	5.9	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	0.1M ammonium acetate, 0.1M bis-tris pH 5.5, 17% w/v PEG 10,000