3T00

Crystal Structure of Phosphonoacetate hydrolase from Sinorhizobium meliloti 1021 in complex with vanadate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-20
Detector	MARMOSAIC 300 mm CCD
Spacegroup name	P 43 21 2
Unit cell lengths	111.123, 111.123, 72.441
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.800
R-factor	0.2067
Rwork	0.205
R-free	0.24060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3szy
RMSD bond length	0.008
RMSD bond angle	1.114
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0056)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.053	0.693
Number of reflections	41825
<I/σ(I)>	13.7	12.1
Completeness [%]	100.0
Redundancy	13.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	20% PEG3350, 0.2 M NaCl, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K