2DUA

Crystal Structure of Phosphonopyruvate Hydrolase Complex with Oxalate and Mg++

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2003-06-28
Detector	MAR CCD 165 mm
Spacegroup name	I 2 2 2
Unit cell lengths	74.890, 79.180, 93.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.780 - 2.000
R-factor	0.16
Rwork	0.156
R-free	0.21900
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.020
RMSD bond angle	1.757
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.780	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.070
Number of reflections	19146
<I/σ(I)>	31.9
Completeness [%]	99.6	98.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	2.1M Xylose, 100mM HEPES, 10mM oxalate, 10mM Mg++, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K