3WIB

Crystal structure of Y109W Mutant Haloalkane Dehalogenase DatA from Agrobacterium tumefaciens C58

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-06
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0000
Spacegroup name	P 4 2 2
Unit cell lengths	123.620, 123.620, 88.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.800 - 1.950
R-factor	0.19578
Rwork	0.194
R-free	0.23531
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.786
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	1.950
Number of reflections	50218

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	293	0.1M N-cyclohexyl-2-aminoethanesulfonic acid (CHES), 1.0M potassium sodium tartrate, 0.2M lithium sulfate, 0.1M manganese chloride, 1mM DTT, pH 8.5, EVAPORATION, temperature 293K