3WQG

D-threo-3-hydroxyaspartate dehydratase C353A mutant in the metal-free form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-17
Detector	ADSC QUANTUM 270
Wavelength(s)	0.98000
Spacegroup name	I 41 2 2
Unit cell lengths	158.041, 158.041, 159.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.340 - 1.550
R-factor	0.14526
Rwork	0.143
R-free	0.17892
Structure solution method	SAD
RMSD bond length	0.025
RMSD bond angle	2.142
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	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.094	0.857
Number of reflections	144006
<I/σ(I)>	29.02	5.64
Completeness [%]	99.8
Redundancy	14.6	14.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	19% PEG3350, 0.2M MgCl2, 0.1M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K