3WQD

D-threo-3-hydroxyaspartate dehydratase from Delftia sp. HT23 complexed with D-erythro-3-hydroxyaspartate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-09
Detector	ADSC QUANTUM 270
Wavelength(s)	1.00000
Spacegroup name	I 41 2 2
Unit cell lengths	157.834, 157.834, 158.217
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.880 - 1.500
R-factor	0.14517
Rwork	0.144
R-free	0.17586
Structure solution method	SAD
RMSD bond length	0.026
RMSD bond angle	2.102
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXCD
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.082	0.591
Number of reflections	156137
<I/σ(I)>	37.1	6.54
Completeness [%]	99.6	100
Redundancy	14.5	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	12% PEG3350, 0.2M MgCl2, 0.1M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K