4N2X

Crystal Structure of DL-2-haloacid dehalogenase

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Wavelength(s)	1.0
Spacegroup name	P 63
Unit cell lengths	182.568, 182.568, 112.015
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.1388
Rwork	0.135
R-free	0.17180
Structure solution method	MAD
RMSD bond length	0.023
RMSD bond angle	2.565
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.080	0.042	0.308
Number of reflections	231915
<I/σ(I)>	10.8
Completeness [%]	100.0	99.8	100
Redundancy	8	8.2	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	298	pH 7.5, VAPOR DIFFUSION, temperature 298K