1RQL

Crystal Structure of Phosponoacetaldehyde Hydrolase Complexed with Magnesium and the Inhibitor Vinyl Sulfonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Detector technology	AREA DETECTOR
Spacegroup name	C 1 2 1
Unit cell lengths	209.970, 45.270, 64.630
Unit cell angles	90.00, 104.92, 90.00

Refinement procedure

Resolution	21.640 - 2.400
R-factor	0.227
Rwork	0.227
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	21.640
High resolution limit [Å]	2.400
Number of reflections	22886
<I/σ(I)>	11.5
Completeness [%]	96.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.4	298	PEG 4000, Tris-HCl, Magnesium chloride, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K, pH 7.40